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

• ChemBase ID: 287352
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=C1OC(=O)C2C=C(C)CCC12
• Canonical SMILES: CC1=CC2C(CC1)C(=O)OC2=O
• InChI: InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h4,6-7H,2-3H2,1H3
• InChIKey: MWSKJDNQKGCKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-methyl-3a,6,7,7a-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: 5-Methyl-7,7a-dihydroisobenzofuran-1,3(3aH,6H)-dione

Database IDs

• CAS Number: 19438-64-3
• MDL Number: MFCD00870768
• PubChem SID: 180672883
• PubChem CID: 13608902

CALCULATED PROPERTIES

• H Acceptors: 2
• 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

PROPERTIES

Product Information

• Purity: 95+%