4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol

• ChemBase编号: 129760
• 分子式: C10H18O
• 平均质量: 154.24932
• 单一同位素质量: 154.1357652
• SMILES: CC1=CCC(CC1)(C(C)C)O
• Canonical SMILES: CC1=CCC(CC1)(O)C(C)C
• InChI: InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
• InChIKey: WRYLYDPHFGVWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol
• IUPAC传统名: terpinen-4-ol
• 别名: 4-松油烯醇; 4-萜烯醇; 4-萜烯醇; 4-Carvomenthenol; 4-Terpinenol; 4-Carvomenthenol; Terpinen-4-ol; p-Menth-1-en-4-ol; (+/-)-4-Terpineol; 1-(1-Methylethyl)-4-methyl-3-cyclohexen-1-ol; 1-Terpinen-4-ol; Melaleucol; NSC 147749; Terpin-4-ol; dl-4-Terpineol; rac Terpinen-4-ol; 4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-ol

登记号

• CAS号: 562-74-3
• EC号: 209-235-5
• MDL号: MFCD00001562
• PubChem SID: 162224049; 24900947; 24900946
• PubChem CID: 11230
• CHEMBL: 507795
• Chemspider ID: 10756
• FEMA编号: 2248
• 医学主题词(MeSH): terpinenol-4
• 美国药典/FDA物质标识码: L65MV77ZG6
• 维基百科标题: Terpinen-4-ol
• 欧洲委员会编号: 2229c; 2229
• Flavis Number: 2.072

理论计算性质

• Acid pKa: 19.999289
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3302047
• LogD (pH = 7.4): 2.330205
• Log P: 2.330205
• 摩尔折射率: 48.3079 cm^3
• 极化性: 18.809866 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: 88-90 °C
• 闪点: 174.2 °F; 79 °C
• 密度: 0.931 g/mL at 25
• 折射率: n20/D 1.478
• 比旋光度: [α]20/D -27°, neat
• 感官: chocolate; grapefruit; lemon; lime; fruity; herbaceous; minty; woody; grapefruit; lemon; lime; pepper; woody; herbaceous; spicy

安全信息

• RTECS编号: OT0175110
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

产品相关信息

• 纯度: ≥92%
• 级别: Halal; Kosher; natural; NI
• Empirical Formula (Hill Notation): C10H18O

详细说明

Sigma Aldrich - W224847

Biochem/physiol Actions
味道 30ppm
General description
天然存在：茴芹、罗勒、黑加仑、可可、芫荽、越橘、葡萄柚、柠檬、青柠檬、墨角兰、薄荷油、肉豆蔻和绿薄荷。
包装
1 kg in glass bottle
1 sample in glass bottle
250 g in poly bottle
5 kg in poly drum

Sigma Aldrich - W224820

Biochem/physiol Actions
30ppm 时的味道
General description
天然存在：茴芹、罗勒、黑加仑、可可、芫荽、越橘、葡萄柚、柠檬、青柠檬、墨角兰、薄荷油、肉豆蔻和绿薄荷。
包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Toronto Research Chemicals - T117500

Shows antioxidant effects. Antiseptic.

参考文献

• Wong, S., et al.: Clin. Chem., 33, 214 (1987)
• Daood, H., et al.: Food Chem., 55, 365 (1987)
• Zainol, M., et al.: Food Chem., 81, 575 (1987)