hexyl nonanoate

• ChemBase ID: 107708
• Molecular Formular: C15H30O2
• Molecular Mass: 242.3975
• Monoisotopic Mass: 242.2245802
• SMILES: CCCCCCCCC(=O)OCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)OCCCCCC
• InChI: InChI=1S/C15H30O2/c1-3-5-7-9-10-11-13-15(16)17-14-12-8-6-4-2/h3-14H2,1-2H3
• InChIKey: GPHBCFMWKGZPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl nonanoate
• IUPAC Traditional name: hexyl nonanoate
• Synonyms: HEXYL PELARGONATE

Database IDs

• CAS Number: 37165-63-2
• PubChem SID: 162093762
• PubChem CID: 81045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5035324
• LogD (pH = 7.4): 5.5035324
• Log P: 5.5035324
• Molar Refractivity: 72.7213 cm^3
• Polarizability: 29.128262 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05204680

MP Biomedicals Rare Chemical collection