(5S)-5-pentyloxolan-2-one

• ChemBase ID: 156088
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCCC[C@H]1CCC(=O)O1
• Canonical SMILES: CCCCC[C@H]1CCC(=O)O1
• InChI: InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1
• InChIKey: OALYTRUKMRCXNH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-pentyloxolan-2-one
• IUPAC Traditional name: gamma-nonalactone
• Synonyms: (S)-γ-Pentyl-γ-butyrolactone; (S)-Dihydro-5-pentyl-2(3H)-furanone; (S)-4-Nonanolide; (S)-γ-戊基-γ-丁内酯; (S)-二羟基-5-戊基-2(3H)-呋喃酮; (S)-4-壬内酯

Database IDs

• CAS Number: 63357-97-1
• MDL Number: MFCD01863094
• Beilstein Number: 4661492
• PubChem SID: 162250226; 24886680
• PubChem CID: 441574

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4223547
• LogD (pH = 7.4): 2.4223547
• Log P: 2.4223547
• Molar Refractivity: 43.0539 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -42±2°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (sum of enantiomers, GC)
• Grade: p.a.; standard for GC
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C9H16O2