octan-4-one

• ChemBase ID: 108035
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCCC(=O)CCC
• Canonical SMILES: CCCCC(=O)CCC
• InChI: InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3
• InChIKey: YWXLSHOWXZUMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-4-one
• IUPAC Traditional name: 4-octanone
• Synonyms: octan-4-one; 4-OCTANONE; n-BUTYL-n-PROPYL KETONE

Database IDs

• CAS Number: 589-63-9
• MDL Number: MFCD00027241
• PubChem SID: 162093560
• PubChem CID: 11516

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8410575
• LogD (pH = 7.4): 2.8410575
• Log P: 2.8410575
• Molar Refractivity: 39.2516 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.437

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05205832

MP Biomedicals Rare Chemical collection