(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl acetate

• ChemBase编号: 145220
• 分子式: C12H22O2
• 平均质量: 198.30188
• 单一同位素质量: 198.16197994
• SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C
• Canonical SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C
• InChI: InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1
• InChIKey: XHXUANMFYXWVNG-WCQGTBRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl acetate
• IUPAC传统名: (1S,2R,5S)-2-isopropyl-5-methylcyclohexyl acetate
• 别名: (1S)-(+)-乙酸薄荷酯; (1S)-(+)-Menthyl acetate

登记号

• CAS号: 5157-89-1
• MDL号: MFCD00062977
• Beilstein号: 1909419
• PubChem SID: 162239430; 24869611; 24867638
• PubChem CID: 62335

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1053987
• LogD (pH = 7.4): 3.1053987
• Log P: 3.1053987
• 摩尔折射率: 56.5968 cm^3
• 极化性: 22.865665 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 228-229 °C(lit.); 229-230°C
• 闪点: 170.6 °F; 77 °C; 77°C(170°F)
• 密度: 0.925; 0.925 g/mL at 25 °C(lit.)
• 折射率: 1.4470; n20/D 1.446(lit.); n20/D 1.447
• 比旋光度: [α]/D +78.5±1°, neat; [α]20/D +80°, c = 8 in benzene; +80.5 (c=8 in benzene)

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

产品相关信息

• 纯度: ≥99.0% (sum of enantiomers, GC); 99%
• 级别: analytical standard, for terpene analysis
• 光学纯度: ee: 98% (GLC)
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H22O2

详细说明

Sigma Aldrich - 441031

包装
1, 5 mL in glass bottle