pentanoic acid

• ChemBase ID: 2145
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: pentanoic acid
• IUPAC Traditional name: N-valeric acid
• Synonyms: n-Valeric acid; Pentanoic acid; Valeric acid; Butane-1-carboxylic acid; Valerianic acid; Valeric acid; Valeric acid; N-Valeric Acid; Levulinic Acid; 戊酸; 戊酸; 正戊酸; 缬草酸

Database IDs

• CAS Number: 109-52-4
• EC Number: 203-677-2
• MDL Number: MFCD00004413
• Beilstein Number: 969454
• Merck Index: 149904
• PubChem SID: 160965599; 24901465; 24846964; 24886773; 46506373; 24854415
• PubChem CID: 7991
• CHEMBL: 268736
• FEMA ID: 3101
• Wikipedia Title: Valeric_acid
• Council of Europe Number: 7
• Flavis Number: 8.007

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0138073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75783914
• LogD (pH = 7.4): -0.9914923
• Log P: 1.3663274
• Molar Refractivity: 26.4726 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.34
• LOG S: -0.4
• Solubility (Water): 4.03e+01 g/l

PROPERTIES

Physical Property

• Solubility: 24 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 4.97 g/100 mL in water
• Apperance: Colorless liquid
• Melting Point: -20--18 °C(lit.); -34.5°C; -34°C
• Boiling Point: 110-111 °C/10 mmHg(lit.); 184-186°C; 185 °C(lit.); 186 - 187°C
• Flash Point: 204.8 °F; 86 °C; 88°C(190°F); 96 °C
• Auto Ignition Point: 707 °F
• Density: 0.930 g/cm3; 0.938; 0.939 g/mL at 25 °C(lit.)
• Refractive Index: 1.4080; n20/D 1.408; n20/D 1.408(lit.)
• Vapor Pressure: 0.15 mmHg ( 20 °C)
• Vapor Density: 3.5 (vs air)
• Hydrophobicity(logP): 1.39 [HANSCH,C ET AL. (1995)]
• pKa: 4.82
• Organoleptic: animal; earthy

Safety Information

• RTECS: YV6100000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; 3; III
• Risk Statements: 34-52/53; R34 R52/53
• Safety Statements: 26-36-45-61; S26 S36 S45 S61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• Main Hazard: irritant
• Explode Limits: 7.6 %
• GHS Hazard statements: H302-H314-H412; H314-H227-H412; H314-H412
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: 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)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.0% (GC); ≥99.8% (GC); 99%
• Grade: analytical standard; Halal; Kosher; NI; puriss.; purum
• Ignition Residue: ≤0.1%
• Impurities: ≤0.0005% Phosphorus (P)
• Cation Traces: 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%
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)3COOH

DETAILS

DrugBank - DB02406

• Drug Groups: experimental
• External Links: RxList

DrugBank - DB04344

Drug information: experimental

Sigma Aldrich - W310107

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

Sigma Aldrich - 240370

Packaging
5, 100 mL in glass bottle
Application
Sex attractant of the sugar beet wireworm, Limonius californicus.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.