butyl octanoate

• ChemBase ID: 110621
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: CCCCCCCC(=O)OCCCC
• Canonical SMILES: CCCCCCCC(=O)OCCCC
• InChI: InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3
• InChIKey: PSXNDMJWRZYVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl octanoate
• IUPAC Traditional name: butyl octanoate
• Synonyms: BUTYL CAPRYLATE

Database IDs

• CAS Number: 589-75-3
• EC Number: 209-659-0
• PubChem SID: 162089254
• PubChem CID: 11517

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1698265
• LogD (pH = 7.4): 4.1698265
• Log P: 4.1698265
• Molar Refractivity: 58.9183 cm^3
• Polarizability: 23.596272 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215738

MP Biomedicals Rare Chemical collection