propan-2-yl nonanoate

• ChemBase ID: 109495
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: CCCCCCCCC(=O)OC(C)C
• Canonical SMILES: CCCCCCCCC(=O)OC(C)C
• InChI: InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-12(13)14-11(2)3/h11H,4-10H2,1-3H3
• InChIKey: DVFZGWDMFKTMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl nonanoate
• IUPAC Traditional name: isopropyl nonanoate
• Synonyms: ISOPROPYL PELARGONATE

Database IDs

• PubChem SID: 162106302
• PubChem CID: 119911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.063879
• LogD (pH = 7.4): 4.063879
• Log P: 4.063879
• Molar Refractivity: 58.8131 cm^3
• Polarizability: 23.596272 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211299

MP Biomedicals Rare Chemical collection