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

• ChemBase ID: 131267
• Molecular Formular: C28H42O4
• Molecular Mass: 442.63068
• Monoisotopic Mass: 442.30830982
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(cc(=O)oc2c1)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C28H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h19-22H,3-18H2,1-2H3
• InChIKey: QOIJAZYHGUNKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl octadecanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl octadecanoate
• Synonyms: 4-Methylumbelliferyl stearate

Database IDs

• CAS Number: 79408-85-8
• MDL Number: MFCD00057311
• PubChem SID: 24896469; 162225545
• PubChem CID: 133202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.059081
• LogD (pH = 7.4): 9.059081
• Log P: 9.059081
• Molar Refractivity: 130.6049 cm^3
• Polarizability: 51.438503 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C