(5S)-5-octyloxolan-2-one

• ChemBase ID: 112879
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CCCCCCCC[C@H]1CCC(=O)O1
• Canonical SMILES: CCCCCCCC[C@H]1CCC(=O)O1
• InChI: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3/t11-/m0/s1
• InChIKey: WGPCZPLRVAWXPW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-octyloxolan-2-one
• IUPAC Traditional name: (5S)-5-octyloxolan-2-one
• Synonyms: γ-DODECALACTONE

Database IDs

• CAS Number: 2305-05-7
• EC Number: 218-971-6
• PubChem SID: 162097764
• PubChem CID: 12237820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7560606
• LogD (pH = 7.4): 3.7560606
• Log P: 3.7560606
• Molar Refractivity: 56.8569 cm^3
• Polarizability: 22.865665 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: LU3600000