4-hydroxybutyl butanoate

• ChemBase ID: 53753
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: C(=O)(OCCCCO)CCC
• Canonical SMILES: CCCC(=O)OCCCCO
• InChI: InChI=1S/C8H16O3/c1-2-5-8(10)11-7-4-3-6-9/h9H,2-7H2,1H3
• InChIKey: HKHMPQJGZDCJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybutyl butanoate
• IUPAC Traditional name: 4-hydroxybutyl butanoate
• Synonyms: 4-Hydroxybutyl butanoate

Database IDs

• CAS Number: 55011-60-4
• MDL Number: MFCD18157659
• PubChem SID: 162058516
• PubChem CID: 19022215

CALCULATED PROPERTIES

• Acid pKa: 15.970717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95487326
• LogD (pH = 7.4): 0.95487326
• Log P: 0.95487326
• Molar Refractivity: 42.443 cm^3
• Polarizability: 16.871761 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%