合成制备方法

1.用1,5,5-三甲基环己烯-3-酮经还原制得。

2.

于高压釜中加入异佛尔酮(2)138g（1mol），Ranney Ni 79g。先用氮气置换空气，再用氢气赶尽氮气后，搅拌下加热至130℃左右，通入氢气，至压力0.7Mpa，保温保压反应9h左右，直至不再吸氢为止。冷却，过滤，减压蒸馏，收集76～86℃/1.33kPa的馏分。再进一步分馏，收集84～86℃/1.33kPa的馏分，得3,3,5-三甲基环己醇(1)105g，收率74.5%^[1]

用途

是合成环扁桃酸酯的中间体，也是合成新型增塑剂、润滑剂、二腈、二胺和醇的中间体

危险类别码：

R36

安全说明：

S26-S39

RTECS号：

GW0875000

危险标志：

Xi:Irritant;

CHEMICAL IDENTIFICATION

RTECS NUMBER :

GW0875000

CHEMICAL NAME :

Cyclohexanol, 3,3,5-trimethyl-

CAS REGISTRY NUMBER :

116-02-9

BEILSTEIN REFERENCE NO. :

2203314

LAST UPDATED :

199701

DATA ITEMS CITED :

9

MOLECULAR FORMULA :

C9-H18-O

MOLECULAR WEIGHT :

142.27

WISWESSER LINE NOTATION :

L6TJ A1 A1 CQ E1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 12,1007,1974

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,216,1986

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

AJOPAA American Journal of Ophthalmology. (Ophthalmic Pub. Co., 435 N. Michigan Ave., Suite 1415, Chicago, IL 60611) Series 3: V.1- 1918- Volume(issue)/page/year: 29,1363,1946

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,216,1986 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

3250 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 31,60,1949

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

2800 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 31,60,1949 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - M1317 No. of Facilities: 88 (estimated) No. of Industries: 2 No. of Occupations: 14 No. of Employees: 4164 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - M1317 No. of Facilities: 44 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 355 (estimated) No. of Female Employees: 133 (estimated)

毒理学数据：

1、   刺激性：兔子经皮标准德雷兹染眼实验：500mg/24H   中度刺激。

           兔子经眼标准德雷兹染眼实验：250ug/24H    重度刺激。

2、   急性毒性：大鼠经口LD50：3250mg/kg

大鼠经皮LD50：2800mg/kg

分子结构数据

五、分子性质数据：

1、  摩尔折射率：43.29

2、  摩尔体积（cm³/mol）：161.8

3、  等张比容（90.2K）：369.3

4、  表面张力（dyne/cm）：27.1

5、  极化率（10^-24cm³）：17.16

计算化学数据

1.疏水参数计算参考值（XlogP）:2.6

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积20.2

7.重原子数量:10

8.表面电荷:0

9.复杂度:118

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:2

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

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  5-三甲基环已醇Raman光谱