(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

• ChemBase编号: 85647
• 分子式: C16H24O
• 平均质量: 232.36116
• 单一同位素质量: 232.18271539
• SMILES: O=C(/C=C/C1C(=CCCC1(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(=O)/C=C/C1C(=CCCC1(C)C)C
• InChI: InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3
• InChIKey: FXCYGAGBPZQRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one; 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
• IUPAC传统名: (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one; 1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one
• 别名: α-烯丙基紫罗兰酮; Allyl-α-ionone; (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one; 1-(2,6,6-trimethylcyclohex-2-enyl)hepta-1,6-dien-3-one; ALLYL IONONE

登记号

• CAS号: 79-78-7
• EC号: 201-225-9
• MDL号: MFCD00052729
• PubChem SID: 24900810; 162072763
• PubChem CID: 5365976
• FEMA编号: 2033
• 欧洲委员会编号: 2040
• Flavis Number: 7.061

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.6049666
• LogD (pH = 7.4): 4.6049666
• Log P: 4.6049666
• 摩尔折射率: 75.9617 cm^3
• 极化性: 28.8686 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 102-104 °C/0.2 mmHg(lit.)
• 闪点: >113 °C; >235.4 °F
• 密度: 0.928 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.505(lit.)
• 感官: woody; fruity; spicy; floral; meaty

安全信息

• RTECS编号: MI5550000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥65%
• 级别: Halal; Kosher
• 杂质: 13% allyl β-ionone.
• Empirical Formula (Hill Notation): C16H24O
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 05213396

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W203300

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