(1S,4R)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase编号: 151515
• 分子式: C12H22O
• 平均质量: 182.30248
• 单一同位素质量: 182.16706532
• SMILES: CCC1([C@]2(CC[C@H](C2)C1(C)C)C)O
• Canonical SMILES: CCC1(O)[C@@]2(C)CC[C@@H](C1(C)C)C2
• InChI: InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3/t9-,11+,12?/m1/s1
• InChIKey: KIPCKEJKGCXRGA-BVAQLPTGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC传统名: (1S,4R)-2-ethyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• 别名: 2-乙基小茴香醇; 2-Ethylfenchol

登记号

• CAS号: 18368-91-7
• EC号: 242-243-7
• MDL号: MFCD00151757
• Beilstein号: 3044187
• PubChem SID: 162245668; 24901734
• PubChem CID: 71311522
• FEMA编号: 3491
• 欧洲委员会编号: 10208
• Flavis Number: 2.095

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9484632
• LogD (pH = 7.4): 2.9484644
• Log P: 2.9484644
• 摩尔折射率: 54.3225 cm^3
• 极化性: 22.001043 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 105 °C/15 mmHg(lit.)
• 闪点: 190.4 °F; 88 °C
• 密度: 0.956 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.482(lit.)
• 比旋光度: [α]20/D -12°, c = 1.5 in ethanol
• 感官: berry; lime; earthy; vanilla

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FCC

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97%
• 级别: Halal; Kosher
• Empirical Formula (Hill Notation): C12H22O

详细说明

Sigma Aldrich - W349100

Biochem/physiol Actions
10ppm 时的味道
包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum