2-methyl-5-(prop-1-en-2-yl)cyclohexyl acetate

• ChemBase编号: 108596
• 分子式: C12H20O2
• 平均质量: 196.286
• 单一同位素质量: 196.14632988
• SMILES: CC1CCC(CC1OC(=O)C)C(=C)C
• Canonical SMILES: CC(=O)OC1CC(CCC1C)C(=C)C
• InChI: InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
• InChIKey: TUSIZTVSUSBSQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(prop-1-en-2-yl)cyclohexyl acetate
• IUPAC传统名: dihydrocarvyl acetate
• 别名: (-)-乙酸二氢香芹酯; DIHYDROCARVEYL ACETATE; (-)-Dihydrocarvyl acetate; L-Dihydrocarvyl acetate; (-)-Dihydrocarvyl acetate

登记号

• CAS号: 20777-49-5
• EC号: 244-029-9
• MDL号: MFCD00001501
• Beilstein号: 2443836
• PubChem SID: 24869351; 24851630; 24901035; 162094695
• PubChem CID: 30248
• FEMA编号: 2380
• 欧洲委员会编号: 2064
• Flavis Number: 9.216

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7577527
• LogD (pH = 7.4): 2.7577527
• Log P: 2.7577527
• 摩尔折射率: 56.3743 cm^3
• 极化性: 22.62521 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 232-234 °C(lit.)
• 闪点: 194 °F; 90 °C
• 密度: 0.947 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.459; n20/D 1.459(lit.)
• 比旋光度: [α]20/D -10°, neat (mixture of isomers varies with mix)
• 感官: minty; medicinal; vanilla

安全信息

• RTECS编号: OT0210000
• 德国WGK号: 2
• 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: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥95%; ≥95% (GC)
• 级别: Halal; Kosher; NI; technical
• Empirical Formula (Hill Notation): C12H20O2

详细说明

MP Biomedicals - 05208004

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W238007

包装
1 kg in aluminum bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum