methyl 4-formylhexanoate

• ChemBase ID: 798067
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(CCC(CC)C=O)OC
• Canonical SMILES: CCC(CCC(=O)OC)C=O
• InChI: InChI=1S/C8H14O3/c1-3-7(6-9)4-5-8(10)11-2/h6-7H,3-5H2,1-2H3
• InChIKey: DHDSIIHECXDOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-formylhexanoate
• IUPAC Traditional name: methyl 4-formylhexanoate
• Synonyms: 4-Formyl-hexanoic acid methyl ester

Database IDs

• CAS Number: 66757-48-0

CALCULATED PROPERTIES

• Acid pKa: 17.761854
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0209185
• LogD (pH = 7.4): 1.0209185
• Log P: 1.0209185
• Molar Refractivity: 41.1572 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%