(2E)-4-butoxy-4-oxobut-2-enoic acid

• ChemBase ID: 251293
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C(=O)(/C=C/C(=O)OCCCC)O
• Canonical SMILES: CCCCOC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4+
• InChIKey: UTOVMEACOLCUCK-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-butoxy-4-oxobut-2-enoic acid
• IUPAC Traditional name: (2E)-4-butoxy-4-oxobut-2-enoic acid
• Synonyms: 4-butoxy-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 16062-88-7
• MDL Number: MFCD00040407
• PubChem SID: 164307203
• PubChem CID: 5475335

CALCULATED PROPERTIES

• Acid pKa: 3.7280998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.109445974
• LogD (pH = 7.4): -1.6317213
• Log P: 1.662212
• Molar Refractivity: 43.2497 cm^3
• Polarizability: 16.580122 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 108°C
• Hydrophobicity(logP): 1.867

Product Information

• Purity: 95%