2-(but-3-en-1-yloxy)acetic acid

• ChemBase ID: 264107
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(O)COCCC=C
• Canonical SMILES: C=CCCOCC(=O)O
• InChI: InChI=1S/C6H10O3/c1-2-3-4-9-5-6(7)8/h2H,1,3-5H2,(H,7,8)
• InChIKey: DPVIFLGTFFTKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(but-3-en-1-yloxy)acetic acid
• IUPAC Traditional name: (but-3-en-1-yloxy)acetic acid
• Synonyms: 2-(but-3-en-1-yloxy)acetic acid

Database IDs

• MDL Number: MFCD11197694
• PubChem SID: 164320017
• PubChem CID: 13541493

CALCULATED PROPERTIES

• Acid pKa: 4.2098093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6869624
• LogD (pH = 7.4): -2.4043143
• Log P: 0.6224438
• Molar Refractivity: 33.0148 cm^3
• Polarizability: 12.792083 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.712

Product Information

• Purity: 95%