(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

• ChemBase编号: 140665
• 分子式: C12H20O2
• 平均质量: 196.286
• 单一同位素质量: 196.14632988
• SMILES: CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C
• InChI: InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1
• InChIKey: KGEKLUUHTZCSIP-HOSYDEDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
• IUPAC传统名: (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
• 别名: 乙酸冰片酯; 内型-(1S)-1,7,7-三甲基二环[2.2.1]庚烷-2-醇乙酸酯; (-)-乙酸冰片酯; Bornyl acetate; endo-(1S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate; (-)-Bornyl acetate

登记号

• CAS号: 5655-61-8; 76-49-3
• EC号: 200-964-4; 227-101-4
• MDL号: MFCD00135944; MFCD00867808
• Beilstein号: 2502036
• PubChem SID: 24900675; 162234906; 24869478
• PubChem CID: 93009
• FEMA编号: 4080; 2159
• 欧洲委员会编号: 207
• Flavis Number: 9.017; 9.848

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4305832
• LogD (pH = 7.4): 2.4305832
• Log P: 2.4305832
• 摩尔折射率: 54.4658 cm^3
• 极化性: 22.13721 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 223-224 °C(lit.); 228-231 °C(lit.)
• 闪点: 183.2 °F; 190.4 °F; 84 °C; 88 °C
• 密度: 0.985 g/mL at 25 °C(lit.); 0.986 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.463(lit.); n20/D 1.4635(lit.); n20/D 1.464
• 蒸汽压: 0.6 mmHg ( 20 °C)
• 比旋光度: [α]20/D -38.10°, neat; [α]20/D -41°, neat; [α]20/D -44±1°, neat
• 感官: woody; sweet

安全信息

• 德国WGK号: 1; 3
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; ≥99.0% (sum of enantiomers, GC); 95%
• 级别: analytical standard, for terpene analysis; Halal; Kosher; NI
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H20O2

详细说明

Sigma Aldrich - W215902

包装
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - B55203

包装
5, 100 g in glass bottle
Features and Benefits
模拟的美洲蟑螂的天然性信息素。1

Sigma Aldrich - W408001

包装
1 sample in glass bottle