(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one

• ChemBase编号: 112597
• 分子式: C10H18O
• 平均质量: 154.24932
• 单一同位素质量: 154.1357652
• SMILES: CC(C)[C@@H]1CC[C@@H](C)CC1=O
• Canonical SMILES: C[C@@H]1CC[C@H](C(=O)C1)C(C)C
• InChI: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
• InChIKey: NFLGAXVYCFJBMK-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one
• IUPAC传统名: (-)-menthone
• 别名: (-)-薄荷酮; (1R,4S)-对-薄荷烷-3-酮; (2S,5R)-2-异丙基-5-甲基环己酮; L-薄荷酮; (-)-薄荷酮; L-MENTHONE; (2S,5R)-2-isopropyl-5-methylcyclohexanone; (-)-Menthone; (1R,4S)-p-Menthan-3-one; (2S,5R)-2-Isopropyl-5-methylcyclohexanone; L-Menthone; l-Menthone; Menthone; (-)-Menthone

登记号

• CAS号: 14073-97-3
• EC号: 237-926-1
• MDL号: MFCD00001634
• Beilstein号: 2041368; 3648743
• 默克索引号: 145838
• PubChem SID: 162097474; 24901231; 24853053; 24882806; 24882804
• PubChem CID: 26447
• CHEBI ID: 15410
• CHEMBL: 276311
• Chemspider ID: 24636
• FEMA编号: 2667
• 维基百科标题: Menthone
• 欧洲委员会编号: 2035

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0497873
• LogD (pH = 7.4): 3.0497873
• Log P: 3.0497873
• 摩尔折射率: 46.5201 cm^3
• 极化性: 18.4969 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -6 °C
• 沸点: 207 °C; 207°C; 207-210 °C(lit.); 208-210°C
• 闪点: 163.4 °F; 72°C(162°F); 73 °C
• 密度: 0.893; 0.893 g/mL at 20 °C(lit.); 0.895 g/cm3
• 折射率: 1.4500; n20/D 1.45(lit.); n20/D 1.451
• 蒸汽压: 0.5 mmHg ( 20 °C)
• 比旋光度: [α]20/D -20°, neat; [α]20/D -29±1°, neat; -25 (neat)
• 感官: berry; minty; fruity; peach; raspberry; sweet; herbaceous; camphoraceous; woody

安全信息

• RTECS编号: OS9542200
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36
• 安全公开号: 26
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H319-H227
• GHS警示性声明: P210-P280-P305+P351+P338-P337+P313-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)
• 保存温度: 2-8°C
• Regulation Compliance: FCC

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥90% (sum of enantiomers, GC); ≥96%; ≥99.0% (sum of enantiomers, GC); 90%; 97%
• 级别: analytical standard, for terpene analysis; Halal; Kosher; NI; technical
• 光学纯度: enantiomeric ratio: ≥99:1 (GC)
• 杂质: 5% isomenthone
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05224811

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W266701

Biochem/physiol Actions
50ppm 时的味道
Other Notes
天然存在：薄荷。
包装
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in poly drum

Sigma Aldrich - 218235

包装
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 218235.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 63677

Other Notes
高纯度 (-)-薄荷酮。用于二醇经缩醛化作用的拆分剂1；薄荷酮衍生的螺环 1,3-二氧杂环己烷-4,6-二酮，用于不对称 Diels-Alder 和 (2+2) 环加成中2