octyl hexanoate

• ChemBase ID: 108588
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: CCCCCCCCOC(=O)CCCCC
• Canonical SMILES: CCCCCCCCOC(=O)CCCCC
• InChI: InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3
• InChIKey: CMNMHJVRZHGAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl hexanoate
• IUPAC Traditional name: octyl caproate
• Synonyms: n-OCTYL CAPROATE

Database IDs

• CAS Number: 4887-30-3
• EC Number: 225-499-4
• PubChem SID: 162094167
• PubChem CID: 21006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.058964
• LogD (pH = 7.4): 5.058964
• Log P: 5.058964
• Molar Refractivity: 68.1203 cm^3
• Polarizability: 27.283884 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05207973

MP Biomedicals Rare Chemical collection