4-methylpentanoic acid

• ChemBase编号: 3623
• 分子式: C6H12O2
• 平均质量: 116.15828
• 单一同位素质量: 116.08372962
• SMILES: CC(C)CCC(=O)O
• Canonical SMILES: CC(CCC(=O)O)C
• InChI: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: FGKJLKRYENPLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylpentanoic acid
• IUPAC传统名: 4-methyl valeric acid; isocaproate
• 别名: 4-甲基戊酸; 4-甲基正戊酸; 异己酸; 4-甲基戊酸; 4-Methyl Valeric Acid; 4-Methylpentanoic acid; 4-Methylvaleric acid; 4-Methylpentanoic acid; 4-METHYL-n-VALERIC ACID; 4-Methylvaleric acid; Isocaproic acid; 4-Methylpentanoic acid 99%; 4-Methylpentanoic acid

登记号

• CAS号: 646-07-1
• EC号: 211-464-0
• MDL号: MFCD00002803
• Beilstein号: 1741912
• PubChem SID: 24856788; 24881164; 160967061; 46505310; 24901716
• PubChem CID: 12587
• FEMA编号: 3463
• 欧洲委员会编号: 10150
• Flavis Number: 8.057

理论计算性质

JChem

• Acid pKa: 5.0900817
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1010185
• LogD (pH = 7.4): -0.6332578
• Log P: 1.6533465
• 摩尔折射率: 31.0212 cm^3
• 极化性: 12.306064 Å^3
• 极化表面积: 37.3 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: 1.72
• LOG S: -0.96
• 溶解度: 1.29e+01 g/l

分子性质

理化性质

• 熔点: -33 °C (-27.4 °F); -35°C; -35°C
• 沸点: 197 °C (387 °F); 199-201 °C(lit.); 199-201°C; 199-201°C
• 闪点: 206.6 °F; 97 °C; 97°C; 97°C(206°F)
• 密度: 0.921 (water = 1); 0.923; 0.923 g/mL at 25 °C(lit.)
• 折射率: 1.4146; n20/D 1.414; n20/D 1.414(lit.)
• 蒸汽压: Not available but probably very low
• 蒸汽密度: 4.1 (air = 1)
• 感官: cheese

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Corrosive/Toxic; STENCH, CORROSIVE
• RTECS编号: NR2975000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2810; 3265; UN2922
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 21-34; 21-38; R:27-34
• 安全公开号: 26-36/37/39-45; 36/37; S:26-27/28-36/37/39-46-64
• 欧盟危险货物分类: C3
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 153
• TSCA收录: true; 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H311-H314-H318; H311-H315
• GHS警示性声明: P280-P305+P351+P338-P309-P310; P280-P312
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97.0% (T); ≥98%; 98%; 99%
• 级别: FG; Halal; Kosher; NI; purum
• 线性分子式: (CH3)2CHCH2CH2CO2H

详细说明

MP Biomedicals - 02155702

(4-Methylpentanoic acid; Isocaproic acid) Purity: 99% 1 ml = approx. 0.92 g

DrugBank - DB03993

Drug information: experimental

Sigma Aldrich - 277827

包装
5, 25 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. 277827.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W346306

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