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

• ChemBase ID: 174509
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2)OC(=O)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H26O4/c1-3-4-5-6-7-8-9-10-19(21)23-16-11-12-17-15(2)13-20(22)24-18(17)14-16/h11-14H,3-10H2,1-2H3
• InChIKey: HTFJJKMPGKQQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl decanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl decanoate
• Synonyms: Decanoic Acid 4-Methyl-2-oxo-2H-1-benzopyran-7-yl Ester; 4-Methylumbelliferyl Decanoate

Database IDs

• CAS Number: 66185-70-4
• PubChem SID: 164230419
• PubChem CID: 4607825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5025315
• LogD (pH = 7.4): 5.5025315
• Log P: 5.5025315
• Molar Refractivity: 93.7969 cm^3
• Polarizability: 36.695126 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 40-41°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M334450

Fatty acyl esters of 4-methylumbelliferone for use as fluorogenic substrates to continuously follow the hydrolytic activity of carboxylesterases, such as acid and alkaline lipases.

REFERENCES

• Lynch, R., et al.: J. Biol. Chem., 253, 4697 (1978)
• Goldstein, I., et al.: J. Biol. Chem., 254, 4040 (1978)
• Dix, T., et al.: Chem. Res. Toxicol., 6, 2 (1978)