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

• ChemBase ID: 133791
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: CCCCCCC(=O)Oc1ccc2c(cc(=O)oc2c1)C
• Canonical SMILES: CCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H20O4/c1-3-4-5-6-7-16(18)20-13-8-9-14-12(2)10-17(19)21-15(14)11-13/h8-11H,3-7H2,1-2H3
• InChIKey: FFNBFZWIBOIPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl heptanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl heptanoate
• Synonyms: 4-Methylumbelliferyl enanthate; Heptanoic acid 4-methylumbelliferyl ester; 4-Methylumbelliferyl heptanoate

Database IDs

• CAS Number: 18319-92-1
• EC Number: 242-207-0
• MDL Number: MFCD00037611
• Beilstein Number: 1256801
• PubChem SID: 162228068; 24896740
• PubChem CID: 87583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1688256
• LogD (pH = 7.4): 4.1688256
• Log P: 4.1688256
• Molar Refractivity: 79.9939 cm^3
• Polarizability: 31.17342 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-42 °C(lit.)
• Fluorescence: λex 312 nm in methanol; λex 360 nm; λem 449 nm (Reaction product)

Safety Information

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

Product Information

• Purity: ≥95% (GC)

DETAILS

Sigma Aldrich - M2514

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M2514.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.