3-methylbutanoic acid

• ChemBase编号: 3400
• 分子式: C5H10O2
• 平均质量: 102.1317
• 单一同位素质量: 102.06807956
• SMILES: CC(C)CC(=O)O
• Canonical SMILES: CC(CC(=O)O)C
• InChI: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: GWYFCOCPABKNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylbutanoic acid
• IUPAC传统名: isovaleric acid
• 别名: 3-甲基丁酸; 异丙基乙酸; 异戊酸; Isovaleric Acid; Isovaleric acid; 3-Methylbutanoic acid; Delphinic acid; 3-Methylbutyric acid; Isopentanoic acid; ISOPROPYLACETIC ACID; Isovaleric acid; 3-Methylbutanoic acid

登记号

• CAS号: 503-74-2
• EC号: 207-975-3
• MDL号: MFCD00002726
• Beilstein号: 1098522
• 默克索引号: 145231
• PubChem SID: 24881751; 24847909; 24901467; 46506297; 24901466; 160966840
• PubChem CID: 10430
• CHEBI ID: 28484
• CHEMBL: 568737
• Chemspider ID: 10001
• DrugBank ID: DB03750
• FEMA编号: 3102
• KEGG ID: C08262
• 美国药典/FDA物质标识码: 1BR7X184L5
• 维基百科标题: 3-Methylbutanoic_acid
• 欧洲委员会编号: 8
• Flavis Number: 8.008

理论计算性质

JChem

• Acid pKa: 5.010233
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5975954
• LogD (pH = 7.4): -1.152361
• Log P: 1.2087779
• 摩尔折射率: 26.4202 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

ALOGPS 2.1

• Log P: 1.26
• LOG S: -0.2
• 溶解度: 6.49e+01 g/l

分子性质

理化性质

• 熔点: -29 °C(lit.); -29°C; -33°C; -37 °C (-34.6 °F)
• 沸点: 175-177 °C (347-351 °F); 175-177 °C(lit.); 175–177 °C; 175-177°C
• 闪点: 165.2 °F; 70.5°C; 70°C(158°F); 74 °C
• 自燃点: 416 °C (781 °F); 824 °F
• 密度: 0.925 g/cm3; 0.925 g/mL at 20 °C(lit.); 0.931 at 20 °C (water = 1); 0.937
• 折射率: 1.4030; n20/D 1.403; n20/D 1.403(lit.)
• 蒸汽压: 0.38 mmHg ( 20 °C); Low, 1 mm Hg (.13 kPa) at 34 °C
• 蒸汽密度: 3.52 (air = 1)
• 感官: cheese; animal

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Toxic/Corroive
• RTECS编号: NY1400000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有毒(Toxic) (T)
• 联合国危险货物编号: 1760; 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): 2; II
• 澳大利亚Hazchem: 2X
• 危险公开号: 34; R:22-27-34
• 安全公开号: 26-36/37/39-45; S:26-28-29-36/37/39-45
• 欧盟危险货物分类: C9
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 154
• TSCA收录: 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318-H227
• GHS警示性声明: P210-P260-P303+P361+P353-P305+P351+P338-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 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515); FDA 21 CFR (173.315)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; ≥98.5% (GC); ≥99%; 95+%; 98%; 99%
• 级别: FG; Halal; Kosher; natural; NI; puriss.
• 线性分子式: (CH3)2CHCH2COOH
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05212177

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155132

(3-Methylbutanoic acid) Purity: 99% 1 ml = approx. 0.93 g

DrugBank - DB03750

Drug information: experimental

Sigma Aldrich - W310204

包装
1 kg in glass bottle
1 sample in glass bottle
5, 10, 20 kg in comp drum

Sigma Aldrich - W310212

包装
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle
5 kg in comp drum

Sigma Aldrich - 129542

包装
100, 500 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 129542.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.