117-98-6

• 常用中文名：1,2,3,3A,4,5,6,8A-八氢化-4,8-二甲基-2-(1-甲基乙烯基)-6-奥醇乙酸酯
• 常用英文名：vetiveryl acetate
• CAS号：117-98-6
• 分子式：C₁₇H₂₆O₂
• 分子量：262.38700
• 发布时间：2018-12-17 11:26:36
• 更新时间：2024-01-15 21:59:11

名称

• 中文名: 1,2,3,3A,4,5,6,8A-八氢化-4,8-二甲基-2-(1-甲基乙烯基)-6-奥醇乙酸酯
• 英文名: 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl acetate
• 英文别名: 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene; Einecs 204-225-7; 6-Azulenol,1,2,3,3A,4,5,6,8A-octahydro-2-isopropylidene-4,8-dimethyl-,acetate; 1,2,3,3a,4,5,6,8a-Octahydro-2-isopropyliden-4,8-dimethylazulen-6-ylacetat

物化性质

• 密度: 0.99g/cm3
• 沸点: 335.3ºC at 760mmHg
• 分子式: C₁₇H₂₆O₂
• 分子量: 262.38700
• 闪点: 149.9ºC
• 精确质量: 262.19300
• PSA: 26.30000
• LogP: 4.26680
• 蒸汽压: 0.00012mmHg at 25°C
• 折射率: 1.501
• 储存条件:

  通风低温干燥

• 分子结构:

  1、 摩尔折射率：77.57

  2、 摩尔体积（cm³/mol）：262.9

  3、 等张比容（90.2K）：633.3

  4、 表面张力（dyne/cm）：33.6

  5、 极化率（10-24cm3）：30.75

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.6

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积26.3

  7.重原子数量:19

  8.表面电荷:0

  9.复杂度:427

  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:4

  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

毒性和生态

毒理学数据: 皮肤-兔子 500 毫克/24小时 中度。 CHEMICAL IDENTIFICATION RTECS NUMBER : CO4870000 CHEMICAL NAME : 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dime thyl-, acetate CAS REGISTRY NUMBER : 117-98-6 LAST UPDATED : 199701 DATA ITEMS CITED : 6 MOLECULAR FORMULA : C17-H26-O2 MOLECULAR WEIGHT : 262.43 WISWESSER LINE NOTATION : L57 CY FUTJ CUY F1 HOV1 K1 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: 12,1011,1974 ** ACUTE TOXICITY DATA ** TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >5 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 12,1011,1974 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rabbit DOSE/DURATION : >5 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 12,1011,1974 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83545 No. of Facilities: 39 (estimated) No. of Industries: 2 No. of Occupations: 3 No. of Employees: 261 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83545 No. of Facilities: 323 (estimated) No. of Industries: 2 No. of Occupations: 2 No. of Employees: 1811 (estimated) No. of Female Employees: 1811 (estimated)