2-methylbutanoic acid

• ChemBase编号: 104327
• 分子式: C5H10O2
• 平均质量: 102.1317
• 单一同位素质量: 102.06807956
• SMILES: CCC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)CC
• InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: WLAMNBDJUVNPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylbutanoic acid
• IUPAC传统名: (+-)-2-methylbutyrate; (+/-)-2-methylbutyric acid
• 别名: 2-甲基丁酸; (±)-2-甲基丁酸; 2-Methylbutyric acid; (±)-2-Methylbutyric acid; DL-α-METHYL-N-BUTYRIC ACID; 2-Methylbutanoic acid; (S)-(+)-2-METHYLBUTYRIC ACID

登记号

• CAS号: 600-07-7; 116-53-0; 1730-91-2
• EC号: 204-145-2
• MDL号: MFCD00002669
• Beilstein号: 1720486
• PubChem SID: 162091066; 24901263; 24851578; 24901262; 24884519
• PubChem CID: 8314
• FEMA编号: 2695
• 欧洲委员会编号: 2002; 2002c
• Flavis Number: 8.046

理论计算性质

• Acid pKa: 4.9691944
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8222481
• LogD (pH = 7.4): -0.9343738
• Log P: 1.464745
• 摩尔折射率: 26.4461 cm^3
• 极化性: 10.47515 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 175-176°C; 176-177 °C(lit.)
• 闪点: 165.2 °F; 73°C(163°F); 74 °C
• 密度: 0.936 g/mL at 25 °C(lit.); 0.937
• 折射率: 1.4055; n20/D 1.405; n20/D 1.405(lit.)
• 蒸汽压: 0.5 mmHg ( 20 °C)
• 感官: apple; apricot; berry; cheese; chocolate; creamy; grape; fruity; peach; pineapple; sour; strawberry; woody; wine-like; apple; apricot; cheese; chocolate; grape; fruity; pineapple; sour; strawberry; woody; wine-like

安全信息

• 保存条件: 2-8°C
• RTECS编号: EK7897000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 3265; UN3265
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 21/22-34; R:34
• 安全公开号: 20-23-26-36/37/39-45; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H311-H314-H318-H227; H302 + H312-H314
• GHS警示性声明: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3
• 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; natural; NI; purum
• 线性分子式: C2H5CH(CH3)CO2H; CH3CH2CH(CH3)COOH

详细说明

MP Biomedicals - 05201451

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W269506

Biochem/physiol Actions
10ppm 时的味道
Other Notes
天然存在：苹果、杏子、苹果酒、可可、越橘、葡萄、葡萄白兰地、香料烟、草莓、醋和威士忌。
包装
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in comp drum

Sigma Aldrich - W269514

Biochem/physiol Actions
10ppm 时的味道
General description
天然存在：苹果、杏子、苹果酒、可可、越橘、葡萄、葡萄白兰地、香料烟、草莓、醋和威士忌。
包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum

Sigma Aldrich - 193070

包装
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 193070.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.