8-methylnonyl nonanoate

• ChemBase ID: 106903
• Molecular Formular: C19H38O2
• Molecular Mass: 298.50382
• Monoisotopic Mass: 298.28718046
• SMILES: CCCCCCCCC(=O)OCCCCCCCC(C)C
• Canonical SMILES: CCCCCCCCC(=O)OCCCCCCCC(C)C
• InChI: InChI=1S/C19H38O2/c1-4-5-6-7-10-13-16-19(20)21-17-14-11-8-9-12-15-18(2)3/h18H,4-17H2,1-3H3
• InChIKey: GBLPOPTXAXWWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methylnonyl nonanoate
• IUPAC Traditional name: 8-methylnonyl nonanoate
• Synonyms: ISODECYL PELARGONATE

Database IDs

• CAS Number: 109-32-0
• PubChem SID: 162094535
• PubChem CID: 66957

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.1242576
• LogD (pH = 7.4): 7.1242576
• Log P: 7.1242576
• Molar Refractivity: 91.0729 cm^3
• Polarizability: 36.50831 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false