5-methyl-3-propyloxolan-2-one

• ChemBase ID: 179290
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(C(=O)OC(C1)C)CCC
• Canonical SMILES: CCCC1CC(OC1=O)C
• InChI: InChI=1S/C8H14O2/c1-3-4-7-5-6(2)10-8(7)9/h6-7H,3-5H2,1-2H3
• InChIKey: NMNZFIPBKPDLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-propyloxolan-2-one
• IUPAC Traditional name: 5-methyl-3-propyloxolan-2-one
• Synonyms: Dihydro-5-methyl-3-propyl-2(3H)-furanone; γ-Hydroxy-α-ropylvleric Acid Lactone; 4-Hydroxy-2-propylvaleric Acid Lactone; 4-Hydroxyvalproic Acid γ-Lactone; γ-Valprolactone

Database IDs

• CAS Number: 40923-58-8
• PubChem SID: 164235200
• PubChem CID: 526141

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9982499
• LogD (pH = 7.4): 1.9982499
• Log P: 1.9982499
• Molar Refractivity: 38.5034 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether
• Apperance: Colourless Liquid
• Boiling Point: 106-110°C/4-5 torr

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - V094800

A metabolite of valproic acid.

REFERENCES

• Ponchaut, S., et al.: Biochem. Pharmacol., 43, 2435 (1992).