(2E)-2,4-dimethylpent-2-enoic acid

• ChemBase ID: 295850
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC(C)/C=C(\C)/C(=O)O
• Canonical SMILES: CC(/C=C(/C(=O)O)\C)C
• InChI: InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+
• InChIKey: DMHLGGQHOSTMJG-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2,4-dimethylpent-2-enoic acid
• IUPAC Traditional name: (2E)-2,4-dimethylpent-2-enoic acid
• Synonyms: 2,4-Dimethyl-2-pentenoic acid, predominantly trans; 2,4-二甲基-2-戊烯酸,主要为反式

Database IDs

• CAS Number: 66634-97-7
• MDL Number: MFCD00209505
• PubChem SID: 180681381
• PubChem CID: 5362565

CALCULATED PROPERTIES

• Acid pKa: 5.1346045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5259447
• LogD (pH = 7.4): -0.19800329
• Log P: 2.0467205
• Molar Refractivity: 36.4716 cm^3
• Polarizability: 13.895591 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.949
• Refractive Index: 1.4540

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• 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: 99%