heptyl nonanoate

• ChemBase ID: 109549
• Molecular Formular: C16H32O2
• Molecular Mass: 256.42408
• Monoisotopic Mass: 256.24023026
• SMILES: CCCCCCCCC(=O)OCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)OCCCCCCC
• InChI: InChI=1S/C16H32O2/c1-3-5-7-9-10-12-14-16(17)18-15-13-11-8-6-4-2/h3-15H2,1-2H3
• InChIKey: ARSLOAKOWGOSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyl nonanoate
• IUPAC Traditional name: nonanoic acid heptyl ester
• Synonyms: n-HEPTYL PELARGONATE

Database IDs

• CAS Number: 71605-85-1
• PubChem SID: 162095228
• PubChem CID: 522422

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.948101
• LogD (pH = 7.4): 5.948101
• Log P: 5.948101
• Molar Refractivity: 77.3223 cm^3
• Polarizability: 30.972935 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05211547

MP Biomedicals Rare Chemical collection