(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one

• ChemBase编号: 90437
• 分子式: C10H14O
• 平均质量: 150.21756
• 单一同位素质量: 150.10446507
• SMILES: O=C1C[C@H](CC=C1C)C(=C)C
• Canonical SMILES: CC(=C)[C@H]1CC=C(C(=O)C1)C
• InChI: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1
• InChIKey: ULDHMXUKGWMISQ-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
• IUPAC传统名: carvone, (+)-
• 别名: (+)-香芹酮; (S)-(+)-香芹酮; (S)-5-异丙烯基-2-甲基-2-环己烯酮; 葛缕醇; 右旋香芹酮; (S)-(+)-香芹酮; (S)-5-异丙烯基-2-甲基-2-环已烯酮; (+)-香芹酮; (S)-(+)-Carvone; (S)-(+)-5-Isopropenyl-2-methyl-2-cyclohexenone; (S)-(+)-p-Mentha-6,8-dien-2-one; (+)-Carvone; (S)-(+)-Carvone; (S)-5-Isopropenyl-2-methyl-2-cyclohexenone; p-Mentha-6,8-dien-2-one; D-Carvone; (S)-(+)-Carvone; (+)-Carvone; (S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone

登记号

• CAS号: 2244-16-8
• EC号: 218-827-2
• MDL号: MFCD00062997
• Beilstein号: 2042970
• 默克索引号: 141874
• PubChem SID: 24867255; 24853187; 24900949; 162077245
• PubChem CID: 16724
• FEMA编号: 2249
• 欧洲委员会编号: 146
• Flavis Number: 7.146

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5525293
• LogD (pH = 7.4): 2.5525293
• Log P: 2.5525293
• 摩尔折射率: 47.1735 cm^3
• 极化性: 18.023672 Å^3
• 极化表面积: 17.07 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: 228-230 °C(lit.); 228-230°C; 96-98 °C/10 mmHg(lit.); 98°C/10mm
• 闪点: 208.4 °F; 93°C(199°F); 98 °C
• 密度: 0.959; 0.96 g/mL at 25 °C(lit.); 0.960 g/mL at 20 °C(lit.)
• 折射率: 1.4980; n20/D 1.497(lit.); n20/D 1.499
• 比旋光度: [α]20/D +61±2°, neat; [α]23/D +54°, neat; +59 (neat)
• 感官: caraway

安全信息

• 保存注意事项: Irritant
• RTECS编号: OS8670000
• 德国WGK号: 1
• TSCA收录: 是
• GHS危险声明: H227
• GHS警示性声明: P210-P280-P370+P378A-P403+P235-P501A
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥96%; ≥98.5% (sum of enantiomers, GC); 95+%; 96%
• 级别: analytical standard, for terpene analysis; Kosher
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H14O

详细说明

Sigma Aldrich - 435759

包装
25 mL in poly bottle
5 mL in glass bottle

Sigma Aldrich - W224928

包装
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum