hexahydro-2H-1,3-benzodioxol-2-one

• ChemBase ID: 76744
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: O1C(=O)OC2C1CCCC2
• Canonical SMILES: O=C1OC2C(O1)CCCC2
• InChI: InChI=1S/C7H10O3/c8-7-9-5-3-1-2-4-6(5)10-7/h5-6H,1-4H2
• InChIKey: WQVFVJFUDNRICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-2H-1,3-benzodioxol-2-one
• IUPAC Traditional name: hexahydro-1,3-benzodioxol-2-one
• Synonyms: Hexahydro-1,3-benzodioxol-2-one

Database IDs

• MDL Number: MFCD01461460
• PubChem SID: 162041647
• PubChem CID: 534353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7847835
• LogD (pH = 7.4): 1.7847835
• Log P: 1.7847835
• Molar Refractivity: 33.1508 cm^3
• Polarizability: 13.690125 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant