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

• ChemBase ID: 137379
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: CCOc1cc2c(cc1OC)C(=O)CC(O2)(C)C
• Canonical SMILES: CCOc1cc2OC(C)(C)CC(=O)c2cc1OC
• InChI: InChI=1S/C14H18O4/c1-5-17-13-7-11-9(6-12(13)16-4)10(15)8-14(2,3)18-11/h6-7H,5,8H2,1-4H3
• InChIKey: RLHYNOURTBSPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-ethoxy-6-methoxy-2,2-dimethyl-3H-1-benzopyran-4-one
• Synonyms: 2,2-Dimethyl-7-ethoxy-6-methoxy-4-chromanone; 2,2-二甲基-7-乙氧基-6-甲氧基-4-二氢色原酮

Database IDs

• CAS Number: 65383-62-2
• MDL Number: MFCD00012093
• PubChem SID: 162231642
• PubChem CID: 688105

CALCULATED PROPERTIES

• Acid pKa: 15.032679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.050181
• LogD (pH = 7.4): 2.050181
• Log P: 2.050181
• Molar Refractivity: 67.7963 cm^3
• Polarizability: 26.425922 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14H18O4