heptyl hexanoate

• ChemBase ID: 110321
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: CCCCCCCOC(=O)CCCCC
• Canonical SMILES: CCCCCCCOC(=O)CCCCC
• InChI: InChI=1S/C13H26O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3-12H2,1-2H3
• InChIKey: QEKCBKVWQYEUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyl hexanoate
• IUPAC Traditional name: hexanoic acid heptyl ester
• Synonyms: n-HEPTYL CAPROATE

Database IDs

• CAS Number: 6976-72-3
• EC Number: 230-239-8
• PubChem SID: 162089247
• PubChem CID: 81464

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.614395
• LogD (pH = 7.4): 4.614395
• Log P: 4.614395
• Molar Refractivity: 63.5193 cm^3
• Polarizability: 25.439863 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214531

MP Biomedicals Rare Chemical collection