3-methylpentanoic acid

• ChemBase编号: 7904
• 分子式: C6H12O2
• 平均质量: 116.15828
• 单一同位素质量: 116.08372962
• SMILES: OC(=O)CC(C)CC
• Canonical SMILES: CC(CC)CC(=O)O
• InChI: InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: IGIDLTISMCAULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylpentanoic acid
• IUPAC传统名: 3-methyl valeric acid
• 别名: 3-甲基戊酸; (±)-3-甲基戊酸; 3-甲基戊酸; 3-Methylvaleric acid; sec-BUTYLACETIC ACID; 3-Methylpentanoic acid; 3-Methyl-n-pentanoic acid; 3-METHYL-n-VALERIC ACID; (±)-3-Methylvaleric acid; 3-Methylpentanoic acid; 3-Methylpentanoic acid; 3-Methylvaleric acid 99%

登记号

• CAS号: 105-43-1
• EC号: 203-297-7
• MDL号: MFCD00002729
• Beilstein号: 1720696
• PubChem SID: 24885959; 24901705; 24853332; 160971211
• PubChem CID: 7755
• FEMA编号: 3437
• 欧洲委员会编号: 10149
• Flavis Number: 8.056

理论计算性质

• Acid pKa: 5.0865073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0984454
• LogD (pH = 7.4): -0.63661045
• 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

分子性质

理化性质

• 熔点: -42°C; -42°C
• 沸点: 196-198 °C(lit.); 196-198°C; 196-198°C
• 闪点: 185 °F; 85 °C; 85°C; 85°C(185°F)
• 密度: 0.93; 0.93 g/ml; 0.93 g/mL at 25 °C(lit.); 0.930
• 折射率: 1.4159; 1.416; 1.4160; n20/D 1.416; n20/D 1.416(lit.)
• 感官: berry; creamy; herbaceous

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Corrosive; STENCH, CORROSIVE
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3265; UN3265
• 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): 2; II
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: true; 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: P280-P303+P361+P353-P305+P351+P338-P310; 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

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97.0% (T); ≥98%; 95%; 97%; 97% (GC); 99%
• 级别: FG; Halal; Kosher; NI; purum
• 线性分子式: CH3CH2CH(CH3)CH2CO2H

详细说明

MP Biomedicals - 02155701

(3-Methyl-n-pentanoic acid) Purity: 95% 1 ml = approx. 0.93 g.

MP Biomedicals - 05211660

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W343706

包装
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 222453

包装
5 g in glass bottle