4-methylpent-2-enoic acid

• ChemBase ID: 90970
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: OC(=O)/C=C/C(C)C
• Canonical SMILES: CC(/C=C/C(=O)O)C
• InChI: InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)
• InChIKey: QAOXMQCWUWZZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpent-2-enoic acid; (2E)-4-methylpent-2-enoic acid
• IUPAC Traditional name: 2-pentenoic acid, 4-methyl-; 3-isopropyl acrylic acid
• Synonyms: 4-Methylpent-2-enoic acid 97%; 4-Methyl-2-pentenoic acid; 4-甲基-2-戊烯酸

Database IDs

• CAS Number: 10321-71-8
• EC Number: 233-706-4
• MDL Number: MFCD00043804
• PubChem SID: 162077674
• PubChem CID: 642039

CALCULATED PROPERTIES

• Acid pKa: 5.1246214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1234012
• LogD (pH = 7.4): -0.6029627
• Log P: 1.65117
• Molar Refractivity: 32.1145 cm^3
• Polarizability: 12.059587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 212°C; 212°C
• Flash Point: >100°C; >100°C(212°F)
• Density: 0.959
• Refractive Index: 1.4485

Safety Information

• Storage Warning: Corrosive/Keep Cold
• 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: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98+%