methyl undec-10-enoate

• ChemBase编号: 63778
• 分子式: C12H22O2
• 平均质量: 198.30188
• 单一同位素质量: 198.16197994
• SMILES: C=CCCCCCCCCC(=O)OC
• Canonical SMILES: C=CCCCCCCCCC(=O)OC
• InChI: InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
• InChIKey: KISVAASFGZJBCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl undec-10-enoate
• IUPAC传统名: methyl undec-10-enoate
• 别名: 10-十一烯酸甲基酯; 十一碳烯酸甲酯; 10-十一烯酸甲酯; Methyl undec-10-enoate; 10-Undecenoic acid methyl ester; Undecylenic acid methyl ester; Methyl 10-undecenoate; Methyl undecylenate; UNDECYLENIC ACID METHYL ESTER

登记号

• CAS号: 111-81-9
• EC号: 203-910-8
• MDL号: MFCD00016689
• PubChem SID: 24900668; 24847199; 24901994; 162029517
• PubChem CID: 8138
• FEMA编号: 4253

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8756456
• LogD (pH = 7.4): 3.8756456
• Log P: 3.8756456
• 摩尔折射率: 58.8918 cm^3
• 极化性: 23.35703 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: alcohol: soluble; H2O: insoluble; oil: soluble; propylene glycol: soluble
• 熔点: -27.5°C
• 沸点: 245 °C(lit.); 248°C
• 闪点: >100 °C; >212 °F
• 密度: 0.882 g/mL at 25 °C(lit.); 0.89 g/ml
• 折射率: n20/D 1.437(lit.)
• 感官: banana; honey; oily; citrus; rose; wine-like; soapy; earthy

安全信息

• 保存条件: 2-8°C
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ~99% (TLC); >95%; 96%; 99%
• 线性分子式: CH2=CH(CH2)8CO2CH3

详细说明

MP Biomedicals - 02158241

Purity: 99%
1 ml = approx. 0.89 g

Sigma Aldrich - W425301

包装
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
4 kg in poly drum

Sigma Aldrich - 115126

包装
25, 500 mL in glass bottle