1-(oxolan-2-yl)butan-2-one

• ChemBase ID: 282983
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(C(=O)CC)C1OCCC1
• Canonical SMILES: CCC(=O)CC1CCCO1
• InChI: InChI=1S/C8H14O2/c1-2-7(9)6-8-4-3-5-10-8/h8H,2-6H2,1H3
• InChIKey: MTMPGCVZHHGSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-yl)butan-2-one
• IUPAC Traditional name: 1-(oxolan-2-yl)butan-2-one
• Synonyms: 1-(oxolan-2-yl)butan-2-one

Database IDs

• MDL Number: MFCD12153329
• PubChem SID: 180668514
• PubChem CID: 53475410

CALCULATED PROPERTIES

• Acid pKa: 18.845959
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3352714
• LogD (pH = 7.4): 1.3352714
• Log P: 1.3352714
• Molar Refractivity: 39.1857 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.969

Product Information

• Purity: 95%