5,6-dimethyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione

• ChemBase ID: 42999
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O1C(=O)C2C(C1=O)CC(=C(C2)C)C
• Canonical SMILES: O=C1OC(=O)C2C1CC(=C(C2)C)C
• InChI: InChI=1S/C10H12O3/c1-5-3-7-8(4-6(5)2)10(12)13-9(7)11/h7-8H,3-4H2,1-2H3
• InChIKey: UJYUDTPLHOZSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5,6-dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: 5,6-Dimethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

Database IDs

• CAS Number: 5438-24-4
• MDL Number: MFCD00177933
• PubChem SID: 162047762
• PubChem CID: 226297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3718739
• LogD (pH = 7.4): 1.3718739
• Log P: 1.3718739
• Molar Refractivity: 46.561 cm^3
• Polarizability: 18.315548 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%