4-methyl-2-oxopentanoic acid

• ChemBase编号: 2926
• 分子式: C6H10O3
• 平均质量: 130.1418
• 单一同位素质量: 130.06299418
• SMILES: CC(C)CC(=O)C(=O)O
• Canonical SMILES: CC(CC(=O)C(=O)O)C
• InChI: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxopentanoic acid
• IUPAC系统名: 4-Methyl-2-oxopentanoic acid
• IUPAC传统名: 2-oxo-4-methylpentanoic acid; ketoisocaproate
• 别名: 2-羰基异己酸; 4-甲基-2-氧基戊酸; 酮亮氨酸; 4-甲基-2-氧代戊酸; 2-Oxo-4-Methylpentanoic Acid; 2-Oxoisocaproic acid; 4-Methyl-2-oxopentanoic acid; Ketoleucine; 4-Methyl-2-oxovaleric acid; 4-Methyl-2-oxovaleric acid; Alpha-Ketoisocaproic acid

登记号

• CAS号: 816-66-0
• EC号: 212-435-5
• MDL号: MFCD00066204
• Beilstein号: 1701823
• PubChem SID: 160966373; 24885723; 46506016
• PubChem CID: 70
• CHEBI ID: 48430
• CHEMBL: 445647
• Chemspider ID: 69
• DrugBank ID: DB03229
• KEGG ID: C00233
• 医学主题词(MeSH): Alpha-ketoisocaproic+acid
• 维基百科标题: Alpha-Ketoisocaproic_acid

理论计算性质

JChem

• Acid pKa: 3.5280511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4667107
• LogD (pH = 7.4): -1.8688251
• Log P: 1.4979975
• 摩尔折射率: 31.7662 cm^3
• 极化性: 12.438887 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.82
• LOG S: -1.28
• 溶解度: 6.76e+00 g/l

分子性质

理化性质

• 熔点: 8 - 10°C; 8-10 °C
• 沸点: 82-83 °C/11 mmHg(lit.); 85°C (at 13 mmHg)
• 密度: 1.055 g cm^-3 (at 20 °C); 1.055 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.431
• 分配系数: 0.133
• pKa: 2.651
• pKb: 11.346

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3265
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 34; R34
• 安全公开号: 26-36/37/39-45; S26, S36/37/39, S45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (T)
• 线性分子式: (CH3)2CHCH2COCOOH

详细说明

DrugBank - DB03229

Drug information: experimental

Sigma Aldrich - 68255

包装
1, 5 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. 68255.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.