3-methylcyclohex-2-en-1-one

• ChemBase编号: 109761
• 分子式: C7H10O
• 平均质量: 110.1537
• 单一同位素质量: 110.07316494
• SMILES: CC1=CC(=O)CCC1
• Canonical SMILES: CC1=CC(=O)CCC1
• InChI: InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
• InChIKey: IITQJMYAYSNIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylcyclohex-2-en-1-one
• IUPAC传统名: 2-cyclohexen-1-one, 3-methyl-
• 别名: 甲基环己烯酮; 3-甲基-2-环己烯-1-酮; 3-METHYL-2-CYCLOHEXENE-1-ONE; 3-methylcyclohex-2-en-1-one; 3-Methyl-2-cyclohexenone; 3-Methyl-2-cyclohexen-1-one

登记号

• CAS号: 1193-18-6
• EC号: 214-769-7
• MDL号: MFCD00001581
• Beilstein号: 1560601
• PubChem SID: 24896886; 24901666; 162090491; 24884687
• PubChem CID: 14511
• FEMA编号: 3360
• 欧洲委员会编号: 11134
• Flavis Number: 7.098

理论计算性质

• Acid pKa: 19.102863
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.729379
• LogD (pH = 7.4): 1.729379
• Log P: 1.729379
• 摩尔折射率: 33.6227 cm^3
• 极化性: 12.725457 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 199-200 °C(lit.); 199-200°C
• 闪点: 154.4 °F; 68 °C; 68°C(154°F)
• 密度: 0.971; 0.971 g/mL at 25 °C(lit.)
• 折射率: 1.4940; n20/D 1.494; n20/D 1.494(lit.)
• 疏水性(logP): 1.05
• 感官: caramel; cherry; medicinal; nutty

安全信息

• RTECS编号: GW7340000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302; H302-H227
• GHS警示性声明: P210-P280-P264-P301+P312-P403+P235-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97.0% (GC); ≥98%; 95%; 98%
• 级别: Halal; Kosher; NI; technical
• 其他组分: 0.10% alpha-tocopherol, synthetic as antioxidant
• 线性分子式: CH3C6H7(=O)

详细说明

MP Biomedicals - 05212483

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W336009

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

Sigma Aldrich - M39105

包装
10, 50 g in glass bottle
Application
花旗松甲虫的性信息素。1

参考文献

• For photochemical (2 + 2) photocycloaddition reaction with ethylene, as a general method for synthesis of fused cyclobutane systems, see: Org. Synth. Coll., 7, 315 (1990).
• For conversion to the silyl enol ether and stereoselective aldol-type coupling, see: Tetrahedron, 45, 6101 (1989):