butanoic acid

• ChemBase编号: 3232
• 分子式: C4H8O2
• 平均质量: 88.10512
• 单一同位素质量: 88.0524295
• SMILES: CCCC(=O)O
• Canonical SMILES: CCCC(=O)O
• InChI: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
• InChIKey: FERIUCNNQQJTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butanoic acid
• IUPAC传统名: butanoic acid; butyric acid
• 别名: 丁酸; Butanoic Acid; n-Butanoic Acid; Ethyacetic Acid; 1-Propanecarboxylic Acid; Propylformic Acid; n-BUTYRIC ACID; Butyric acid; Propanecarboxylic acid; C4:0 (Lipid numbers); Butyric acid; Butyric acid

登记号

• CAS号: 107-92-6
• EC号: 203-532-3
• MDL号: MFCD00002814
• Beilstein号: 906770
• 默克索引号: 141593
• PubChem SID: 24851531; 24900935; 24900934; 160966675; 46505927; 24891550
• PubChem CID: 264
• CHEBI ID: 30772
• CHEMBL: 14227
• Chemspider ID: 259
• DrugBank ID: DB03568
• FEMA编号: 2221
• IUPHAR配体索引: 1059
• KEGG ID: C00246
• 医学主题词(MeSH): Butyric+acid
• 美国药典/FDA物质标识码: 40UIR9Q29H
• 维基百科标题: Butyric_acid
• 欧洲委员会编号: 5c; 5
• Flavis Number: 8.005

理论计算性质

JChem

• Acid pKa: 4.9079223
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.23125745
• LogD (pH = 7.4): -1.5335919
• Log P: 0.9217588
• 摩尔折射率: 21.8716 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: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.78
• LOG S: 0.43
• 溶解度: 2.39e+02 g/l

分子性质

理化性质

• 溶解度: miscible in water
• 外观: Colorless liquid
• 熔点: -5 °C; -6--3 °C(lit.); -7.9°C; -7-5°C; -8°C
• 沸点: 162 °C(lit.); 162°C; 162-164°C; 163.5°C; 164 °C at 1013 hPa
• 闪点: 161.6 °F; 69 °C (closed cup); 69°C(156°F); 72 °C; 72°C; 72°C (161.6°F)
• 自燃点: 425 °C; 452°C (845.6°F); 824 °F
• 密度: .957 g/cm^3 at 20 °C; 0.9595 g/mL; 0.964; 0.964 g/mL at 25 °C(lit.)
• 折射率: 1.3980; 1.3980 (19 °C); n20/D 1.398; n20/D 1.398(lit.)
• 蒸汽压: 0.43 mmHg ( 20 °C); 1 hPa at 20 °C
• 蒸汽密度: 3.0 (air = 1); 3.04 (vs air)
• pKa: 4.82
• 粘度: 0.1529 cP
• 感官: cheese

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Corrosive
• RTECS编号: ES5425000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2820; UN2820
• 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): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 34; R:34; R20 R21 R22 R34 R36 R37 R38
• 安全公开号: 26-36-45; R; S:26-36-45
• 欧盟危险货物分类: C9
• 欧盟危险识别号(EUHIN): 8B
• 美国ERG指导号: 153
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• 爆炸极限: 10 %
• GHS危险声明: H311-H314-H318-H227-H303; H314
• GHS警示性声明: P210-P303+P361+P353-P305+P351+P338-P361-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 2820 8/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (182.60)

药理学性质

• 相关基因信息: human ... HDAC1(3065)
• 过敏源: no known allergens

产品相关信息

• 纯度: ~99.5%; ≥98.0% (GC); ≥99%; ≥99% (GC); ≥99.5%; ≥99.5% (GC); 99+%
• 级别: analytical standard; FG; Halal; Kosher; natural; NI; puriss.; purum; SAJ special grade
• 杂质: ≤0.1% water (Karl Fischer)
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3CH2CH2COOH

详细说明

MP Biomedicals - 02101169

Purity: ~99.5%
1 ml = approx. 0.96 g

DrugBank - DB03568

• Drug Groups: experimental
• Description: A four carbon acid, CH3CH2CH2COOH, with an unpleasant odor that occurs in butter and animal fat as the glycerol ester. [PubChem]

Sigma Aldrich - W222100

包装
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum

Sigma Aldrich - W222119

包装
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in comp drum

Sigma Aldrich - B103500

包装
5, 100, 500 mL in glass bottle