2-ethylhexyl nonanoate

• ChemBase ID: 110412
• Molecular Formular: C17H34O2
• Molecular Mass: 270.45066
• Monoisotopic Mass: 270.25588033
• SMILES: CCCCCCCCC(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCCCCCC(=O)OCC(CCCC)CC
• InChI: InChI=1S/C17H34O2/c1-4-7-9-10-11-12-14-17(18)19-15-16(6-3)13-8-5-2/h16H,4-15H2,1-3H3
• InChIKey: CCFWAONPPYWNDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl nonanoate
• IUPAC Traditional name: 2-ethylhexyl nonanoate
• Synonyms: 2-ETHYLHEXYL PELARGONATE

Database IDs

• CAS Number: 59587-44-9
• PubChem SID: 162095873
• PubChem CID: 101087

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.313074
• LogD (pH = 7.4): 6.313074
• Log P: 6.313074
• Molar Refractivity: 81.7939 cm^3
• Polarizability: 32.81786 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214907

MP Biomedicals Rare Chemical collection