2,3,4,5-tetramethylcyclopent-2-en-1-one

• ChemBase编号: 87787
• 分子式: C9H14O
• 平均质量: 138.20686
• 单一同位素质量: 138.10446507
• SMILES: O=C1C(=C(C(C1C)C)C)C
• Canonical SMILES: CC1=C(C)C(=O)C(C1C)C
• InChI: InChI=1S/C9H14O/c1-5-6(2)8(4)9(10)7(5)3/h5,7H,1-4H3
• InChIKey: ARUAYSANQMCCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,4,5-tetramethylcyclopent-2-en-1-one
• IUPAC传统名: 2,3,4,5-tetramethylcyclopent-2-en-1-one
• 别名: 2,3,4,5-四甲基-2-环戊烯酮; 2,3,4,5-四甲基-2-环戊烯酮，顺反异构体混合物; 2,3,4,5-四甲基-2-环戊烯酮, 顺式 + 反式; 2,3,4,5-Tetramethyl-2-cyclopentenone; 2,3,4,5-Tetramethyl-2-cyclopentenone, mixture of cis and trans; 2,3,4,5-Tetramethylcyclopent-2-enone 95%; 2,3,4,5-Tetramethyl-2-cyclopentenone, cis + trans; 2,3,4,5-Tetramethylcyclopent-2-enone

登记号

• CAS号: 54458-61-6
• EC号: 000-000-0
• MDL号: MFCD00010248
• Beilstein号: 2324088
• PubChem SID: 24888965; 162074827; 24856595
• PubChem CID: 41092

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5103662
• LogD (pH = 7.4): 2.5103662
• Log P: 2.5103662
• 摩尔折射率: 42.5019 cm^3
• 极化性: 16.414505 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: 100 °C/30 mmHg(lit.); 100°C/30mm; 99-100°C/30mm
• 闪点: 163.4 °F; 73 °C; 73°C(163°F)
• 密度: 0.917; 0.917 g/mL at 25 °C(lit.); 0.927 g/mL at 20 °C(lit.)
• 折射率: 1.4760; n20/D 1.476; n20/D 1.476(lit.)

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 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, 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)

产品相关信息

• 纯度: ≥90% (GC); 95%; 95+%
• 级别: technical
• Empirical Formula (Hill Notation): C9H14O

详细说明

Sigma Aldrich - 274658

包装
5, 25 g in glass bottle