3-methoxybutyl acetate

• ChemBase ID: 287049
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CC(=O)OCCC(OC)C
• Canonical SMILES: COC(CCOC(=O)C)C
• InChI: InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3
• InChIKey: QMYGFTJCQFEDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybutyl acetate
• IUPAC Traditional name: 3-methoxybutyl acetate
• Synonyms: 3-Methoxybutyl acetate

Database IDs

• CAS Number: 4435-53-4
• MDL Number: MFCD00043928
• PubChem SID: 180672580
• PubChem CID: 20498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.35210758
• LogD (pH = 7.4): 0.35210758
• Log P: 0.35210758
• Molar Refractivity: 37.7405 cm^3
• Polarizability: 15.110173 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%