hex-4-enoic acid

• ChemBase ID: 90453
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: OC(=O)CC/C=C/C
• Canonical SMILES: C/C=C/CCC(=O)O
• InChI: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)
• InChIKey: NIDHFQDUBOVBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-4-enoic acid; (4E)-hex-4-enoic acid
• IUPAC Traditional name: 4-hexenoic acid; trans-hex-4-enoic acid
• Synonyms: Hex-4-enoic acid, mixture of cis/trans isomers 98%; 4-Hexenoic acid, cis + trans; 4-己烯酸, 顺式 +反式

Database IDs

• CAS Number: 35194-36-6
• EC Number: 252-427-9
• MDL Number: MFCD00041036
• Beilstein Number: 1720995
• PubChem SID: 162077261
• PubChem CID: 638127

CALCULATED PROPERTIES

• Acid pKa: 4.9817066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8160982
• LogD (pH = 7.4): -0.93859047
• Log P: 1.4489745
• Molar Refractivity: 32.1902 cm^3
• Polarizability: 12.059587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/10mm; 100°C/10mm
• Density: 0.958
• Refractive Index: 1.4390

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P308+P313

Product Information

• Purity: 98%