pentanoic acid

• ChemBase编号: 2145
• 分子式: C5H10O2
• 平均质量: 102.1317
• 单一同位素质量: 102.06807956
• SMILES: CCCCC(=O)O
• Canonical SMILES: CCCCC(=O)O
• InChI: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: NQPDZGIKBAWPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentanoic acid
• IUPAC传统名: N-valeric acid
• 别名: 戊酸; 戊酸; 正戊酸; 缬草酸; n-Valeric acid; Pentanoic acid; Valeric acid; Butane-1-carboxylic acid; Valerianic acid; Valeric acid; Valeric acid; N-Valeric Acid; Levulinic Acid

登记号

• CAS号: 109-52-4
• EC号: 203-677-2
• MDL号: MFCD00004413
• Beilstein号: 969454
• 默克索引号: 149904
• PubChem SID: 24901465; 24886773; 24854415; 160965599; 24846964; 46506373
• PubChem CID: 7991
• CHEMBL: 268736
• FEMA编号: 3101
• 维基百科标题: Valeric_acid
• 欧洲委员会编号: 7
• Flavis Number: 8.007

理论计算性质

JChem

• Acid pKa: 5.0138073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.75783914
• LogD (pH = 7.4): -0.9914923
• Log P: 1.3663274
• 摩尔折射率: 26.4726 cm^3
• 极化性: 10.47515 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: 1.34
• LOG S: -0.4
• 溶解度: 4.03e+01 g/l

分子性质

理化性质

• 溶解度: 24 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 4.97 g/100 mL in water
• 外观: Colorless liquid
• 熔点: -20--18 °C(lit.); -34.5°C; -34°C
• 沸点: 110-111 °C/10 mmHg(lit.); 184-186°C; 185 °C(lit.); 186 - 187°C
• 闪点: 204.8 °F; 86 °C; 88°C(190°F); 96 °C
• 自燃点: 707 °F
• 密度: 0.930 g/cm3; 0.938; 0.939 g/mL at 25 °C(lit.)
• 折射率: 1.4080; n20/D 1.408; n20/D 1.408(lit.)
• 蒸汽压: 0.15 mmHg ( 20 °C)
• 蒸汽密度: 3.5 (vs air)
• 疏水性(logP): 1.39 [HANSCH,C ET AL. (1995)]
• pKa: 4.82
• 感官: animal; earthy

安全信息

• RTECS编号: YV6100000
• 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: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; 3; III
• 危险公开号: 34-52/53; R34 R52/53
• 安全公开号: 26-36-45-61; S26 S36 S45 S61
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• 主要危害: irritant
• 爆炸极限: 7.6 %
• GHS危险声明: H302-H314-H412; H314-H227-H412; H314-H412
• GHS警示性声明: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P273-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; UN 3265 8/PG 3
• Regulation Compliance: 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%; ≥99.0% (GC); ≥99.8% (GC); 99%
• 级别: analytical standard; Halal; Kosher; NI; puriss.; purum
• 燃烧残渣: ≤0.1%
• 杂质: ≤0.0005% Phosphorus (P)
• 痕量阳离子: Al: ≤0.0005%; Ca: ≤0.0005%; Cu: ≤0.0005%; Fe: ≤0.01%; K: ≤0.005%; Mg: ≤0.0005%; Na: ≤0.005%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• 痕量阴离子: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3(CH2)3COOH

详细说明

DrugBank - DB02406

• Drug Groups: experimental
• External Links: RxList

DrugBank - DB04344

Drug information: experimental

Sigma Aldrich - W310107

包装
1 kg in glass bottle
封盖聚乙烯桶中为 10kg 装；玻璃瓶中为 1kg 装（样品装）
1 sample in glass bottle
5, 10, 25 kg in comp drum

Sigma Aldrich - 240370

包装
5, 100 mL in glass bottle
Application
甜菜金针虫（拉丁名：Limonius californicus）的性引诱剂。1
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 240370.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.