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

• ChemBase ID: 102617
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: CCCC(=O)Oc1cc2c(cc1)c(C)cc(=O)o2
• Canonical SMILES: CCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3
• InChIKey: WKPUJZVCZXWKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl butanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl butanoate
• Synonyms: MU-Bu; 4-Methylumbelliferyl butyrate; 4-METHYLUMBELLIFERYLBUTYRATE

Database IDs

• CAS Number: 17695-46-4
• EC Number: 241-694-7
• MDL Number: MFCD00038087
• Beilstein Number: 227973
• PubChem SID: 162088491; 24851602
• PubChem CID: 87247

CALCULATED PROPERTIES

• Polarizability: 25.658888 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8351197
• LogD (pH = 7.4): 2.8351197
• Log P: 2.8351197
• Molar Refractivity: 66.1909 cm^3

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble
• Melting Point: 90-92 °C(lit.); 92-93°C
• Fluorescence: λex 312 nm in methanol; λex 360 nm; λem 449 nm (Reaction product); λex 365 nm; λem 445 nm in 0.1 M Tris pH 8.0 (Lipase)

Safety Information

• Storage Condition: 0°C
• 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% (HPCE)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C14H14O4

DETAILS

MP Biomedicals - 02102354

Crystalline

Sigma Aldrich - 19362

Application
suitable as fluorogenic substrate for esterases/lipases
Other Notes
Fluorogenic substrate for butyrate esterase1