3-methylcyclopent-2-en-1-one

• ChemBase编号: 69665
• 分子式: C6H8O
• 平均质量: 96.12712
• 单一同位素质量: 96.05751488
• SMILES: C1(=O)C=C(CC1)C
• Canonical SMILES: CC1=CC(=O)CC1
• InChI: InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
• InChIKey: CHCCBPDEADMNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylcyclopent-2-en-1-one
• IUPAC传统名: 2-cyclopenten-1-one, 3-methyl-
• 别名: 3-甲基-2-环戊烯-1-酮; 3-甲基-2-环戊烯-1-酮; 3-Methyl-2-cyclopentenone; 3-Methyl-2-cyclopentenone; 3-Methyl-2-cyclopenten-1-one; 3-Methyl-2-cyclopenten-1-one; 3-Methyl-1-oxocyclopent-2-ene; 3-Methylcyclopent-2-en-1-one

登记号

• CAS号: 2758-18-1
• EC号: 220-421-5
• MDL号: MFCD00001403
• Beilstein号: 1280476
• PubChem SID: 24848744; 162035391
• PubChem CID: 17691
• FEMA编号: 3435
• Flavis Number: 7.112

理论计算性质

• Acid pKa: 17.31254
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2848103
• LogD (pH = 7.4): 1.2848103
• Log P: 1.2848103
• 摩尔折射率: 29.0217 cm^3
• 极化性: 10.882095 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

• 熔点: 2°C; 3°C; 3-5 °C(lit.)
• 沸点: 185-186°C; 72-74°C/15mm; 74 °C/15 mmHg(lit.)
• 闪点: 149 °F; 65 °C; 65°C; 65°C(149°F)
• 密度: 0.971 g/mL at 25 °C(lit.); 0.98; 0.980
• 折射率: 1.4890; n20/D 1.488(lit.); n20/D 1.489
• 感官: fatty; fruity; vanilla

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• 德国WGK号: 3
• TSCA收录: false; 是
• GHS危险声明: H227
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97%; ≥97.0% (GC); 95+%; 97%; 98%; 98%, stab. with 0.1% hydroquinone
• 级别: technical
• 线性分子式: CH3C5H5(=O)

详细说明

Sigma Aldrich - W343501

Features and Benefits
味甜、果香、脂肪味、刺激味、化学品味

Sigma Aldrich - 145777

包装
5, 25 g in glass bottle

Sigma Aldrich - W343502

包装
25, 100 g in glass bottle