2-methylpropanoic acid

• ChemBase编号: 2262
• 分子式: C4H8O2
• 平均质量: 88.10512
• 单一同位素质量: 88.0524295
• SMILES: CC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)C
• InChI: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
• InChIKey: KQNPFQTWMSNSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropanoic acid
• IUPAC传统名: isobutyric acid
• 别名: 2-甲基丙酸; 异丁酸; Isobutyric acid; Isobutyric acid; Isobutanoic acid; 2-Methylpropionic acid; 2-Methyl-Propionic Acid; Isobutyric Acid

登记号

• CAS号: 79-31-2
• EC号: 201-195-7
• MDL号: MFCD00002658
• Beilstein号: 635770
• 默克索引号: 145155
• PubChem SID: 46506341; 24854407; 24895944; 24900936; 160965715; 24900937; 24881084
• PubChem CID: 6590
• CHEBI ID: 16135
• CHEMBL: 108778
• Chemspider ID: 6341
• DrugBank ID: DB04305
• FEMA编号: 2222
• KEGG ID: C02632
• 美国药典/FDA物质标识码: 8LL210O1U0
• 维基百科标题: Isobutyric_acid
• 欧洲委员会编号: 6c; 6
• Flavis Number: 8.006

理论计算性质

JChem

• Acid pKa: 4.866878
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.29673278
• LogD (pH = 7.4): -1.4724898
• Log P: 1.0201764
• 摩尔折射率: 21.8451 cm^3
• 极化性: 8.649612 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.78
• LOG S: 0.35
• 溶解度: 1.97e+02 g/l

分子性质

理化性质

• 溶解度: 167 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• 熔点: -47 °C(lit.); -47°C; -47°C; ca. -47 °C
• 沸点: 153 °C at 1013 hPa; 153-154 °C(lit.); 153-154°C; 155°C
• 闪点: 131 °F; 55 °C; 57.5 °C (closed cup and DIN 51755); 59°C(138°F)
• 自燃点: 420 °C (DIN 51794); 824 °F
• 密度: 0.948; 0.95 g/mL at 25 °C(lit.); 0.9697 g/cm^3 at 0 °C; ca. .95 g/cm^3 at 20 °C
• 折射率: 1.3928; n20/D 1.393; n20/D 1.393(lit.)
• 蒸汽压: 1.5 mmHg ( 20 °C); 2 hPa at 20 °C
• 蒸汽密度: 3 (air = 1); 3.04 (vs air)
• 疏水性(logP): 0.94 [SANGSTER (1993)]
• pKa: 4.86
• 感官: butter; strawberry

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: NQ4375000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2529; UN2529
• 德国WGK号: 1
• 联合国危险货物等级: 3; 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: 21/22; R:21/22
• 欧盟危险货物分类: FC
• 欧盟危险识别号(EUHIN): 8A
• 美国ERG指导号: 132
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• 爆炸极限: 10 %
• GHS危险声明: H226-H302-H312; H302-H312
• GHS警示性声明: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P280
• 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 2529 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98.0% (GC); ≥99%; ≥99.5%; ≥99.5% (GC); 99%
• 级别: FG; Kosher; natural; NI; puriss. p.a.; purum
• 杂质: ≤0.2% water; ≤0.5% 2-methyl-butyric acid; ≤1.5% butyric acid
• 痕量阳离子: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤2 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 线性分子式: (CH3)2CHCO2H

详细说明

MP Biomedicals - 02155085

(2-Methylpropionic acid) Purity: 99% 1 ml = approx 0.95 g

DrugBank - DB04305

Drug information: experimental

DrugBank - DB02531

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - I1754

包装
1 L in glass bottle
100, 500 mL in glass bottle

Sigma Aldrich - W222208

Biochem/physiol Actions
10ppm 时的气味
15ppm 时的味道
Other Notes
天然存在：罗马洋甘菊、草莓、乳制品。
包装
1 kg in glass bottle
5kg、10kg 密闭钢桶包装；样品，1kg 玻璃瓶包装。
1 sample in glass bottle
5, 10, 25 kg in comp drum

Sigma Aldrich - W222216

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum