4-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione

• ChemBase ID: 290190
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=C1OC(=O)C2C(C)C=CCC12
• Canonical SMILES: O=C1OC(=O)C2C1C(C)C=CC2
• InChI: InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-3,5-7H,4H2,1H3
• InChIKey: XPEKVUUBSDFMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 4-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: 4-Methyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione

Database IDs

• CAS Number: 5333-84-6
• MDL Number: MFCD00014585
• PubChem SID: 180675721
• PubChem CID: 95332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1721705
• LogD (pH = 7.4): 1.1721705
• Log P: 1.1721705
• Molar Refractivity: 42.5456 cm^3
• Polarizability: 16.485178 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%