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

• ChemBase ID: 110881
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: CC1=CCC2C(C1)C(=O)OC2=O
• Canonical SMILES: CC1=CCC2C(C1)C(=O)OC2=O
• InChI: InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2,6-7H,3-4H2,1H3
• InChIKey: OEMSKMUAMXLNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: 5-methyl-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione; METHYLTETRAHYDROPHTHALIC ANHYDRIDE

Database IDs

• CAS Number: 3425-89-6; 26590-20-5
• EC Number: 247-830-1
• PubChem SID: 162097053
• PubChem CID: 98496

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.1285126
• LogD (pH = 7.4): 1.1285126
• Log P: 1.1285126
• Molar Refractivity: 42.279 cm^3
• Polarizability: 16.485178 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Boiling Point: 290°C

Safety Information

• RTECS: TI3325000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:41-42/43
• Safety Statements: S:22-24-26-37/39

Product Information

• Purity: 95+%; 98%