3-methylcyclopentane-1,2-dione

• ChemBase编号: 85633
• 分子式: C6H8O2
• 平均质量: 112.12652
• 单一同位素质量: 112.0524295
• SMILES: O=C1C(=O)CCC1C
• Canonical SMILES: CC1CCC(=O)C1=O
• InChI: InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
• InChIKey: OACYKCIZDVVNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylcyclopentane-1,2-dione
• IUPAC传统名: 3-methylcyclopentane-1,2-dione
• 别名: 甲基环戊烯醇酮; 2-羟基-3-甲基-2-环戊烯酮; 槭树内酯; 3-甲基-1,2-环戊二酮; 3-甲基环戊烷-1,2-二酮; Cyclotene; Methyl cyclopentenolone; 2-Hydroxy-3-methyl-2-cyclopenten-1-one; Maple lactone; 3-Methyl-1,2-cyclopentanedione; 3-Methylcyclopentane-1,2-dione; 3-methylcyclopentane-1,2-dione

登记号

• CAS号: 765-70-8
• EC号: 212-154-8
• MDL号: MFCD00001417
• Beilstein号: 2076520
• PubChem SID: 24850751; 24901268; 24884742; 162072749
• PubChem CID: 61209
• FEMA编号: 2700
• 欧洲委员会编号: 758
• Flavis Number: 7.056

理论计算性质

• Acid pKa: 16.136995
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4312629
• LogD (pH = 7.4): 1.4312629
• Log P: 1.4312629
• 摩尔折射率: 28.9659 cm^3
• 极化性: 11.225105 Å^3
• 极化表面积: 34.14 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: 103-107°C; 104-108 °C; 104-108 °C(lit.); 105-107 °C
• 感官: caramel; maple; smoky; coffee; nutty

安全信息

• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97.0% (GC); 95+%; 98%; 98+%; 99%
• 级别: Halal; Kosher; NI; purum
• 杂质: ≤0.3% water
• 品质说明: is present in aqueous solution as 2-hydroxy-3-methyl-2-cyclopenten-1-one
• Empirical Formula (Hill Notation): C6H8O2

详细说明

Sigma Aldrich - 178500

包装
10 g in glass bottle

Sigma Aldrich - W270008

包装
1 kg in poly bottle
5 kg in poly drum
1 sample in glass bottle
100, 250 g in poly bottle
25 kg in fiber drum