5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol

• ChemBase编号: 134474
• 分子式: C10H18O
• 平均质量: 154.24932
• 单一同位素质量: 154.1357652
• SMILES: CC(=CCC(CO)C(=C)C)C
• Canonical SMILES: OCC(C(=C)C)CC=C(C)C
• InChI: InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3
• InChIKey: CZVXBFUKBZRMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol
• IUPAC传统名: lavandulol
• 别名: (±)-2-异丙烯基-5-甲基-4-己烯-1-醇; (±)-熏衣草醇; 5-Methyl-2-(1-methylethenyl)-4-hexen-1-ol; 2-Isopropenyl-5-methyl-4-hexen-1-ol; (+/-)-Lavandulol; rac-Lavandulol; (±)-2-Isopropenyl-5-methyl-4-hexen-1-ol; (±)-Lavandulol

登记号

• CAS号: 58461-27-1
• EC号: 261-264-2
• MDL号: MFCD00674532
• Beilstein号: 1722733
• PubChem SID: 162228750; 24874838
• PubChem CID: 94060

理论计算性质

• Acid pKa: 18.006098
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3248136
• LogD (pH = 7.4): 2.3248136
• Log P: 2.3248136
• 摩尔折射率: 50.1342 cm^3
• 极化性: 19.314552 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 208.4 °F; 98 °C
• 密度: 0.878 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.470

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)

产品相关信息

• 纯度: ≥90% (GC)
• 级别: technical
• Empirical Formula (Hill Notation): C10H18O

详细说明

Toronto Research Chemicals - L195300

A fragrance of lavender oil. The fragrance of the nature-identical (R)-enantiomer ('weak floral, herbal odor with slightly lemon-like, fresh citrus fruity nuance') was superior to those of both the unnatural (S)-enantiomer ('very weak odor') and the racem

参考文献

• Oritani, T., et al.: Agric. Biol. Chem., 37, 1923 (1973)
• Cross, H., et al.: Biotechnol. Lett., 26, 457 (1973)