制备方法

1.由二丙基丙二酸经消除脱羧而得。将二丙基丙二酸投入反应锅，加热至180℃，反应物渐渐熔化，逸出大量二氧化碳气体。消除反应结束后，减压蒸馏，收集112-114℃（0.93-1.06kPa）馏分，即为2-丙基戊酸，收率86%。2.制法：二丙基丙二酸（3）：于装有搅拌器、回流冷凝器的反应瓶中，加入二丙基丙二酸二乙酯（2）122g（0.5mol），乙醇220mL，4%的氢氧化钾400g，搅拌下回流反应4h。减压蒸出乙醇。冷却至室温，慢慢加入浓盐酸，调至PH1，析出固体。冷却，抽滤，水洗，干燥，得二丙基丙二酸（3）黄色晶体75.0g，收率80%，mp.155～158℃。2-丙基戊酸（1）：于反应瓶中加入二丙基丙二酸（3）75.0g（0.4mol），油浴慢慢加热至180℃，反应物逐渐熔化，并放出大量二氧化碳气体，至无二氧化碳气体逸出为止。减压蒸馏，收集120～123℃/1.86kPa的馏分，得浅黄色2-正丙基物酸①（1）49.5，收率86%，nD141.4252。注：①也可用乙酰乙酸乙酯与正溴丙烷反应后，再进行碱性水解来制备。

合成制备方法

1.由二丙基丙二酸经消除脱羧而得。将二丙基丙二酸投入反应锅，加热至180℃，反应物渐渐熔化，逸出大量二氧化碳气体。消除反应结束后，减压蒸馏，收集112-114℃（0.93-1.06kPa）馏分，即为2-丙基戊酸，收率86%。

2.制法：

二丙基丙二酸（3）：于装有搅拌器、回流冷凝器的反应瓶中，加入二丙基丙二酸二乙酯（2）122g（0.5mol），乙醇220mL，4%的氢氧化钾400g，搅拌下回流反应4h。减压蒸出乙醇。冷却至室温，慢慢加入浓盐酸，调至PH1，析出固体。冷却，抽滤，水洗，干燥，得二丙基丙二酸（3）黄色晶体75.0g，收率80%，mp.155～158℃。2-丙基戊酸（1）：于反应瓶中加入二丙基丙二酸（3）75.0g（0.4mol），油浴慢慢加热至180℃，反应物逐渐熔化，并放出大量二氧化碳气体，至无二氧化碳气体逸出为止。减压蒸馏，收集120～123℃/1.86kPa的馏分，得浅黄色2-正丙基物酸^①（1）49.5，收率86%，nD¹⁴1.4252。注：①也可用乙酰乙酸乙酯与正溴丙烷反应后，再进行碱性水解来制备。^[1]

用途简介

该品与氢氧化钠溶液成盐，得到广谱抗癫痫熔药物丙戊酸钠，又称抗癫灵。

用途

用作医药中间体，有机合成。

包装等级：

III

风险类别：

8

海关代码：

2915600000

WGK_Germany：

3
德国有关水污染物质的分类清单

危险类别码：

R22;R36/37/38

安全说明：

S26-S45-S36/37-S16

RTECS号：

YV7875000

安全标志：

S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。

危险标志：

Xn:Harmful

CHEMICAL IDENTIFICATION

RTECS NUMBER :

YV7875000

CHEMICAL NAME :

Valeric acid, 2-propyl-

CAS REGISTRY NUMBER :

99-66-1

BEILSTEIN REFERENCE NO. :

1750447

LAST UPDATED :

199712

DATA ITEMS CITED :

43

MOLECULAR FORMULA :

C8-H16-O2

MOLECULAR WEIGHT :

144.24

WISWESSER LINE NOTATION :

QVY3&3

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - child

DOSE/DURATION :

375 mg/kg

TOXIC EFFECTS :

Cardiac - pulse rate increase, without fall in BP Vascular - BP lowering not characterized in autonomic section Lungs, Thorax, or Respiration - cyanosis

REFERENCE :

CCMDC7 Critical Care Medicine. (Williams & Wilkins, 428 E. Preston Street, Baltimore, MD 21202) V.1- 1973- Volume(issue)/page/year: 21,299,1993

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - child

DOSE/DURATION :

412 mg/kg

TOXIC EFFECTS :

Behavioral - coma Cardiac - pulse rate increase, without fall in BP Lungs, Thorax, or Respiration - dyspnea

REFERENCE :

JATOD3 Journal of Analytical Toxicology. (Preston Pub. Inc., POB 48312, Niles, IL 60648) V.1- 1977- Volume(issue)/page/year: 20,55,1996

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - child

DOSE/DURATION :

10500 mg/kg/30W-I

TOXIC EFFECTS :

Gastrointestinal - changes in structure or function of endocrine pancreas Gastrointestinal - nausea or vomiting

REFERENCE :

AJDCAI American Journal of Diseases of Children. (AMA, 535 N. Dearborn St., Chicago, IL 60610) V.1-80(3), 1911-50; V.100- 1960- Volume(issue)/page/year: 138,912,1984

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - man

DOSE/DURATION :

21 mg/kg/2D-I

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Nutritional and Gross Metabolic - other changes

REFERENCE :

NEURAI Neurology. (Modern Medicine Pub., Inc., 1 E. First St., Duluth, MN 55802) V.1- 1951- Volume(issue)/page/year: 37,886,1987

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

SPECIES OBSERVED :

Human - child

DOSE/DURATION :

1800 mg/kg/60D

TOXIC EFFECTS :

Gastrointestinal - changes in structure or function of endocrine pancreas Gastrointestinal - nausea or vomiting

REFERENCE :

LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 1,1196,1980

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human

DOSE/DURATION :

13333 ug/kg/D-I

TOXIC EFFECTS :

Behavioral - sleep

REFERENCE :

NEJMAG New England Journal of Medicine. (Massachusetts Medical Soc., 10 Shattuck St., Boston, MA 02115) V.198- 1928- Volume(issue)/page/year: 301,435,1979

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

670 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Gastrointestinal - hypermotility, diarrhea

REFERENCE :

FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 2,327,1964

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1098 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

EPXXDW European Patent Application. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #78785

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

470 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

CHTPBA Chimica Therapeutica. (Paris, France) V.1-8, 1965-73. For publisher information, see EJMCA5. Volume(issue)/page/year: 3,430,1968

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

860 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

85GNAW "Pharmacodynamie de l'Acide Dipropylacetique (ou Propyl-2-Pentanoique) et de ses Amides," Carraz, G., Imprimerie Eymond, 1968 Volume(issue)/page/year: -,38,1968

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

1200 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

85GNAW "Pharmacodynamie de l'Acide Dipropylacetique (ou Propyl-2-Pentanoique) et de ses Amides," Carraz, G., Imprimerie Eymond, 1968 Volume(issue)/page/year: -,39,1968

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

824 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

85GNAW "Pharmacodynamie de l'Acide Dipropylacetique (ou Propyl-2-Pentanoique) et de ses Amides," Carraz, G., Imprimerie Eymond, 1968 Volume(issue)/page/year: -,39,1968 ** REPRODUCTIVE DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

5480 mg/kg

SEX/DURATION :

female 1-39 week(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system

REFERENCE :

AEPEDI Anales Espanoles de Pediatria. (Asociacion Espanola de Pediatria, Apartado 1176, 28028 Madrid, Spain) V.1- 1968- Volume(issue)/page/year: 39,19,1993

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

720 mg/kg

SEX/DURATION :

female 1-90 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - Central Nervous System

REFERENCE :

CPEDAM Clinical Pediatrics (Philadelphia). (Lippincott/Harper, Journal Fulfillment Dept., 2350 Virginia Ave., Hagerstown, MD 21740) V.1- 1962- Volume(issue)/page/year: 22,336,1983

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

6525 mg/kg

SEX/DURATION :

female 26 week(s) pre-mating female 1-36 week(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - biochemical and metabolic Reproductive - Effects on Newborn - physical

REFERENCE :

CPEDAM Clinical Pediatrics (Philadelphia). (Lippincott/Harper, Journal Fulfillment Dept., 2350 Virginia Ave., Hagerstown, MD 21740) V.1- 1962- Volume(issue)/page/year: 23,352,1984

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

126 gm/kg

SEX/DURATION :

female 1-18 week(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - musculoskeletal system

REFERENCE :

FDTHES Fetal Diagnosis and Therapy (Basel). (S. Karger, Postfach. CH-4009 Basel, Switzerland) V.5- 1990- Volume(issue)/page/year: 9,155,1994

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

2394 mg/kg

SEX/DURATION :

female 1-36 week(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - Apgar score (human only)

REFERENCE :

JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 219,768,1981

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

2047 mg/kg

SEX/DURATION :

female 27-40 week(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - physical

REFERENCE :

JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 219,768,1981

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

5320 mg/kg

SEX/DURATION :

female 2-39 week(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - eye/ear Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)

REFERENCE :

JOPDAB Journal of Pediatrics. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63141) V.1- 1932- Volume(issue)/page/year: 97,332,1980

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

5320 mg/kg

SEX/DURATION :

female 2-39 week(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - skin and skin appendages Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system

REFERENCE :

JOPDAB Journal of Pediatrics. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63141) V.1- 1932- Volume(issue)/page/year: 97,332,1980

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

5320 mg/kg

SEX/DURATION :

female 2-39 week(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4)

REFERENCE :

JOPDAB Journal of Pediatrics. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63141) V.1- 1932- Volume(issue)/page/year: 97,332,1980

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

600 mg/kg

SEX/DURATION :

female 13 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

REFERENCE :

TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 45,603,1992

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

34 gm/kg

SEX/DURATION :

male 60 day(s) pre-mating female 2 week(s) pre-mating - 1 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

REFERENCE :

PBPSDY Pharmacological and Biochemical Properties of Drug Substances. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.1- 1977- Volume(issue)/page/year: 2,58,1979

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

2400 mg/kg

SEX/DURATION :

female 7-18 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - Central Nervous System

REFERENCE :

NETEEC Neurotoxicology and Teratology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.9- 1987- Volume(issue)/page/year: 13,471,1991

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

6 gm/kg

SEX/DURATION :

female 8-17 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system Reproductive - Specific Developmental Abnormalities - urogenital system

REFERENCE :

TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 35,28A,1987

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

660 mg/kg

SEX/DURATION :

female 10 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - cytological changes (including somatic cell genetic material) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - other developmental abnormalities

REFERENCE :

ARTODN Archives of Toxicology. (Springer-Verlag, Heidelberger Pl. 3, D-1000 Berlin 33, Fed. Rep. Ger.) V.32- 1974- Volume(issue)/page/year: 64,545,1990

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1500 mg/kg

SEX/DURATION :

female 6-15 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - musculoskeletal system

REFERENCE :

PBPSDY Pharmacological and Biochemical Properties of Drug Substances. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.1- 1977- Volume(issue)/page/year: 2,58,1979

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

DOSE :

432 mg/kg

SEX/DURATION :

female 11-13 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)

REFERENCE :

TCMUD8 Teratogenesis, Carcinogenesis, and Mutagenesis. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1980- Volume(issue)/page/year: 1,367,1981

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

DOSE :

432 mg/kg

SEX/DURATION :

female 8-10 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system

REFERENCE :

TCMUD8 Teratogenesis, Carcinogenesis, and Mutagenesis. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1980- Volume(issue)/page/year: 1,367,1981

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

DOSE :

519 mg/kg

SEX/DURATION :

female 8-10 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - Central Nervous System

REFERENCE :

TCMUD8 Teratogenesis, Carcinogenesis, and Mutagenesis. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1980- Volume(issue)/page/year: 1,367,1981

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

DOSE :

600 mg/kg

SEX/DURATION :

female 9 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)

REFERENCE :

AJMGDA American Journal of Medical Genetics. (John Wiley & Sons Ltd., 605 Third Ave., New York, NY 10158) V.1- 1977- Volume(issue)/page/year: 70,303,1997

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Subcutaneous

DOSE :

2400 mg/kg

SEX/DURATION :

female 7-14 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - Central Nervous System

REFERENCE :

LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 1,763,1983

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

600 mg/kg

SEX/DURATION :

female 8 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - other developmental abnormalities

REFERENCE :

TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 35,29A,1987

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

18 gm/kg

SEX/DURATION :

female 21-50 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetal death

REFERENCE :

TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 33,45A,1986

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

4550 mg/kg

SEX/DURATION :

female 6-18 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)

REFERENCE :

PBPSDY Pharmacological and Biochemical Properties of Drug Substances. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.1- 1977- Volume(issue)/page/year: 2,58,1979

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

4550 mg/kg

SEX/DURATION :

female 6-18 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - body wall Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system

REFERENCE :

PBPSDY Pharmacological and Biochemical Properties of Drug Substances. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.1- 1977- Volume(issue)/page/year: 2,58,1979

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1950 mg/kg

SEX/DURATION :

female 6-18 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

REFERENCE :

PBPSDY Pharmacological and Biochemical Properties of Drug Substances. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.1- 1977- Volume(issue)/page/year: 2,58,1979

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

DOSE :

945 mg/kg

SEX/DURATION :

female 6-8 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - urogenital system

REFERENCE :

36DLAV "Clinical and Pharmacological Aspects of Sodium Valproate (Epilim) in the Treatment of Epilepsy, Proceedings of a Symposium, Nottingham, UK, 1975," Legg, N.J., et al., eds., Kent, UK, MCS Consultants, 1976 Volume(issue)/page/year: -,105,1976

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Intraperitoneal

DOSE :

300 mg/kg

SEX/DURATION :

female 7 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - Central Nervous System

REFERENCE :

TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 29(2),47A,1984 *** REVIEWS *** TOXICOLOGY REVIEW JOPDAB Journal of Pediatrics. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63141) V.1- 1932- Volume(issue)/page/year: 97,333,1980 TOXICOLOGY REVIEW PBPSDY Pharmacological and Biochemical Properties of Drug Substances. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.1- 1977- Volume(issue)/page/year: 2,58,1979 TOXICOLOGY REVIEW APJUA8 Acta Pharmaceutica Jugoslavica. (FDH, Masarykova 2, 41000 Zagreb, Yugoslavia) V.1-41, 1951-1991. Volume(issue)/page/year: 41,79,1991 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3895 No. of Facilities: 245 (estimated) No. of Industries: 4 No. of Occupations: 6 No. of Employees: 5848 (estimated) No. of Female Employees: 3255 (estimated)

毒理学数据：

1、    急性毒性：大鼠经口LD5O：670mg/kg

              小鼠经口LD5O：1098mg/kg

              豚鼠经口LD5O：824mg/kg

生态数据：

对水是极其危害的，对鱼类有毒性，切勿让产品进入水体。

中国海关编码：2915600000

概述：

HS:2915600000 丁酸、戊酸及其盐和酯 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%

申报要素：

品名, 成分含量, 用途

摘要/Summary：

2915600000 butanoic acids and pentanoic acids and their salts and esters VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

分子结构数据

1、   摩尔折射率：40.63

2、   摩尔体积（cm³/mol）：155.5

3、   等张比容（90.2K）：369.6

4、   表面张力（dyne/cm）：31.8

5、   介电常数：

6、   偶极距（10^-24cm³）：

7、 极化率：16.10

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:5

5.互变异构体数量:无

6.拓扑分子极性表面积37.3

7.重原子数量:10

8.表面电荷:0

9.复杂度:93.4

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

• 
  丙戊酸质谱(MS)
• 
  丙戊酸核磁图(¹³CNMR)
• 
  丙戊酸核磁图(¹HNMR)
• 
  丙戊酸红外图谱(IR1)
• 
  丙戊酸Raman光谱