7-ethoxy-6-methoxy-2,2-dimethyl-2H-chromene

• ChemBase ID: 137709
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: CCOc1cc2c(cc1OC)C=CC(O2)(C)C
• Canonical SMILES: CCOc1cc2OC(C)(C)C=Cc2cc1OC
• InChI: InChI=1S/C14H18O3/c1-5-16-13-9-11-10(8-12(13)15-4)6-7-14(2,3)17-11/h6-9H,5H2,1-4H3
• InChIKey: RFJPSAYWKBGVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-6-methoxy-2,2-dimethyl-2H-chromene
• IUPAC Traditional name: precocene III
• Synonyms: Ethoxy-Precocene; Ethoxyprecocene; 7-Ethoxy-6-methoxy-2,2-dimethylchromene; 7-乙氧基-6-甲氧基-2,2-二甲基-2H-1-苯并吡喃; 乙氧基早熟素; 7-乙氧基-6-甲氧基-2,2-二甲基色烯

Database IDs

• CAS Number: 65383-73-5
• EC Number: 265-728-5
• MDL Number: MFCD00006817
• PubChem SID: 162231971
• PubChem CID: 127846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9153347
• LogD (pH = 7.4): 2.9153347
• Log P: 2.9153347
• Molar Refractivity: 68.1264 cm^3
• Polarizability: 26.189667 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14H18O3