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

• ChemBase编号: 128257
• 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-/m1/s1
• InChIKey: XHXUANMFYXWVNG-ADEWGFFLSA-N

名称和登记号

名称

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

登记号

• CAS号: 2623-23-6; 89-48-5
• EC号: 220-076-0
• MDL号: MFCD00062975; MFCD00001482
• Beilstein号: 2208505
• 默克索引号: 145839
• PubChem SID: 24901233; 24869606; 24867639; 162222566
• PubChem CID: 220674
• FEMA编号: 2668
• 维基百科标题: Menthyl_acetate

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: 229-230 °C; 229-230 °C(lit.); 229-231°C
• 闪点: 170.6 °F; 77 °C; 77°C(170°F)
• 密度: 0.92 g/mL; 0.92 g/mL at 25 °C(lit.); 0.925
• 折射率: 1.4470; n20/D 1.447; n20/D 1.447(lit.)
• 比旋光度: [α]20/D -73°, neat; [α]20/D -80.5±1°, c = 8% in benzene; [α]20/D -81°, c = 8 in benzene; -80.5 (c=8 in benzene)
• 感官: berry; mango; melon; oily; orange; minty; herbaceous; fruity; raspberry; sweet; camphoraceous; woody

安全信息

• RTECS编号: AI5900000
• 德国WGK号: 2
• TSCA收录: 是
• 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)
• Regulation Compliance: FCC

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; ≥99.0% (sum of enantiomers, GC); 95+%; 98%
• 级别: analytical standard, for terpene analysis; Kosher; natural
• 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 - W266825

Biochem/physiol Actions
25ppm 时的味道
Other Notes
天然存在：Mentha arvensis、胡椒薄荷、苏格兰薄荷、悬钩子、芒果、布枯油、柠檬香蜂草、姜汁和橙汁、桉树油。
包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - 441058

包装
25, 100 mL in glass bottle