methyl 2-(3-oxo-2-pentylcyclopentyl)acetate

• ChemBase编号: 119040
• 分子式: C13H22O3
• 平均质量: 226.31198
• 单一同位素质量: 226.15689456
• SMILES: C1(C(C(=O)CC1)CCCCC)CC(=O)OC
• Canonical SMILES: CCCCCC1C(CCC1=O)CC(=O)OC
• InChI: InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3
• InChIKey: KVWWIYGFBYDJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
• IUPAC传统名: methyl dihydrojasmonate
• 别名: 二氢茉莉酮酸甲酯; methyl 2-(3-oxo-2-pentylcyclopentyl)acetate; Methyl dihydrojasmonate, mixture of cis and trans; Hedione; Kharismal; Cepionate; Methyl dihydrojasmonate

登记号

• CAS号: 24851-98-7
• EC号: 246-495-9
• MDL号: MFCD00085362
• PubChem SID: 24901528; 162102591
• PubChem CID: 24901528; 102861
• FEMA编号: 3408
• 维基百科标题: Methyl_dihydrojasmonate
• 欧洲委员会编号: 10785
• Flavis Number: 9.52

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9221265
• LogD (pH = 7.4): 2.9221265
• Log P: 2.9221265
• 摩尔折射率: 62.209 cm^3
• 极化性: 24.787045 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: insoluble; paraffin: soluble; propylene glycol: soluble
• 外观: Clear to pale yellow oily liquid
• 沸点: 110 °C/0.2 mmHg(lit.); 110°C
• 闪点: 113 °C; 235.4 °F
• 密度: 0.998 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.459(lit.)
• 感官: jasmine; sweet

安全信息

• RTECS编号: GY2453800
• 德国WGK号: 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥96%
• 级别: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C13H22O3
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - W340804

Other Notes
天然存在：茉莉
包装
1 kg in glass bottle
5 kg in steel drum
1 sample in glass bottle
10 kg in poly drum