4-methyl-2-oxo-2H-chromen-7-yl octanoate

• ChemBase ID: 102618
• Molecular Formular: C18H22O4
• Molecular Mass: 302.36488
• Monoisotopic Mass: 302.15180918
• SMILES: CCCCCCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2
• Canonical SMILES: CCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H22O4/c1-3-4-5-6-7-8-17(19)21-14-9-10-15-13(2)11-18(20)22-16(15)12-14/h9-12H,3-8H2,1-2H3
• InChIKey: WZEWYQWWSCVHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl octanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl octanoate
• Synonyms: 4-MUCA; 4-METHYLUMBELLIFERYL-2-DECANOATE; 4-METHYLUMBELLIFERYL CAPRYLATE

Database IDs

• CAS Number: 20671-66-3
• PubChem SID: 162091226
• PubChem CID: 3082165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6133943
• LogD (pH = 7.4): 4.6133943
• Log P: 4.6133943
• Molar Refractivity: 84.5949 cm^3
• Polarizability: 33.013348 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C