ethyl 3-hydroxybutanoate

• ChemBase编号: 70571
• 分子式: C6H12O3
• 平均质量: 132.15768
• 单一同位素质量: 132.07864424
• SMILES: C(=O)(CC(C)O)OCC
• Canonical SMILES: CCOC(=O)CC(O)C
• InChI: InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3
• InChIKey: OMSUIQOIVADKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-hydroxybutanoate
• IUPAC传统名: ethyl 3-hydroxybutanoate
• 别名: 3-羟基丁酸乙酯; Ethyl 3-hydroxybutanoate; Ethyl 3-hydroxybutyrate; 3-Hydroxybutyric acid ethyl ester; Ethyl 3-hydroxybutyrate

登记号

• CAS号: 35608-64-1; 5405-41-4
• EC号: 226-456-2
• MDL号: MFCD00004545
• Beilstein号: 1446190
• PubChem SID: 24894495; 24874695; 162036286; 24901699
• PubChem CID: 62572
• FEMA编号: 3428
• 欧洲委员会编号: 10596
• Flavis Number: 9.522

理论计算性质

• Acid pKa: 15.407232
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.11569601
• LogD (pH = 7.4): 0.115696006
• Log P: 0.11569601
• 摩尔折射率: 32.9818 cm^3
• 极化性: 13.213227 Å^3
• 极化表面积: 46.53 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: 169-171°C; 170 °C(lit.)
• 闪点: 170.6 °F; 64°C(148°F); 77 °C
• 密度: 1.011 g/mL at 25 °C; 1.013; 1.017 g/mL at 25 °C(lit.)
• 折射率: 1.4210; n20/D 1.42(lit.); n20/D 1.421
• 感官: grape; sweet

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• 安全公开号: 24/25
• TSCA收录: false; 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

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97%; ≥97.0% (GC); ≥98%; 95+%; 98%; 98+%
• 级别: FG; Halal; Kosher; natural; NI; purum
• 线性分子式: CH3CH(OH)CH2COOC2H5

详细说明

Sigma Aldrich - W342807

包装
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5, 10, 25 kg in poly drum

Sigma Aldrich - E30603

包装
25 g in glass bottle

Sigma Aldrich - W342815

包装
1 kg in glass bottle
1 sample in glass bottle
250 g in glass bottle