methyl 3-(methylsulfanyl)propanoate

• ChemBase编号: 148387
• 分子式: C5H10O2S
• 平均质量: 134.1967
• 单一同位素质量: 134.04015056
• SMILES: COC(=O)CCSC
• Canonical SMILES: CSCCC(=O)OC
• InChI: InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3
• InChIKey: DMMJVMYCBULSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(methylsulfanyl)propanoate
• IUPAC传统名: methyl 3-(methylsulfanyl)propanoate
• 别名: 3-(硫代甲基)丙酸甲酯; 3-(硫代甲基)丙酸甲酯; 3-甲硫基丙酸甲酯; 3-(Methylthio)propionic acid methyl ester; Methyl 3-(methylmercapto)propionate; Methyl 3-(methylthio)propionate

登记号

• CAS号: 13532-18-8
• EC号: 236-883-6
• MDL号: MFCD00008565
• Beilstein号: 1745077
• PubChem SID: 24901286; 162242563; 24846608
• PubChem CID: 61641
• FEMA编号: 2720
• 欧洲委员会编号: 428
• Flavis Number: 12.002

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.9806916
• LogD (pH = 7.4): 0.9806916
• Log P: 0.9806916
• 摩尔折射率: 34.494 cm^3
• 极化性: 13.784057 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 72-73°C/11mm; 74-75 °C/13 mmHg(lit.)
• 闪点: 161.6 °F; 72 °C; 72°C(161°F)
• 密度: 1.074; 1.077 g/mL at 25 °C(lit.)
• 折射率: 1.4650; n20/D 1.465; n20/D 1.465(lit.)
• 感官: fruity; sulfurous

安全信息

• 德国WGK号: 3
• 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: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; ≥98.0% (GC); 98%
• 级别: FG; Halal; Kosher; NI; purum
• 线性分子式: CH3SCH2CH2COOCH3

详细说明

Sigma Aldrich - W272000

包装
1 kg in glass bottle
1 sample in glass bottle
250 g in glass bottle
5 kg in comp drum

Sigma Aldrich - 103373

包装
25 g in glass bottle