6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 139915
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: CC1(CC(=O)c2cc(c(cc2O1)OC)OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CC(=O)c2cc1OC
• InChI: InChI=1S/C13H16O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6H,7H2,1-4H3
• InChIKey: OMWVNQFGCGNZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6,7-dimethoxy-2,2-dimethyl-3H-1-benzopyran-4-one
• Synonyms: 6,7-Dimethoxy-2,2-dimethyl-4-chromanone; 6,7-二甲氧基-2,2-二甲基-4-色满酮

Database IDs

• CAS Number: 65383-61-1
• EC Number: 265-726-4
• MDL Number: MFCD00012092
• PubChem SID: 162234162; 24858104
• PubChem CID: 103373

CALCULATED PROPERTIES

• Acid pKa: 15.035725
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.693373
• LogD (pH = 7.4): 1.693373
• Log P: 1.693373
• Molar Refractivity: 63.0477 cm^3
• Polarizability: 24.590311 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H16O4

DETAILS

Sigma Aldrich - 300632

Packaging
1 g in glass bottle