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4-Methylumbelliferyl butyrate

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Name

4-Methylumbelliferyl butyrate

EINECS 241-694-7
CAS No. 17695-46-4 Density 1.197 g/cm3
PSA 56.51000 LogP 2.80690
Solubility DMF: soluble Melting Point 90-92 °C(lit.)
Formula C14H14O4 Boiling Point 393.4 °C at 760 mmHg
Molecular Weight 246.263 Flash Point 199.8 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes 26/27/28
Molecular Structure Molecular Structure of 17695-46-4 (4-METHYLUMBELLIFERYL BUTYRATE) Hazard Symbols VeryT+
Synonyms

Butyricacid, ester with 7-hydroxy-4-methylcoumarin (8CI);Coumarin,7-hydroxy-4-methyl-, butyrate (8CI);4-Methylumbelliferone butyrate;Butyricacid 4-methyl-2-oxo-2H-chromen-7-yl ester;Butyryl 4-methylumbelliferone;NSC152103;NSC 688808;

Article Data 9

4-Methylumbelliferyl butyrate Specification

The 4-Methylumbelliferyl butyrate, with the CAS registry number 17695-46-4, is also known as 4-Methyl-2-oxo-2H-1-benzopyran-7-yl butyrate. It belongs to the product category of Substrates. Its EINECS number is 241-694-7. This chemical's molecular formula is C14H14O4 and formula weight is 246.26. What's more, its IUPAC name is called (4-methyl-2-oxochromen-7-yl) butanoate.

Physical properties of 4-Methylumbelliferyl butyrate: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.92; (4)ACD/LogD (pH 7.4): 2.92; (5)ACD/BCF (pH 5.5): 98.13; (6)ACD/BCF (pH 7.4): 98.13; (7)ACD/KOC (pH 5.5): 927.54; (8)ACD/KOC (pH 7.4): 927.54; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 65.07 cm3; (14)Molar Volume: 205.7 cm3; (15)Surface Tension: 42.7 dyne/cm; (16)Density: 1.197 g/cm3; (17)Melting Point: 90-92 °C; (18)Flash Point: 199.8 °C; (19)Enthalpy of Vaporization: 64.33 kJ/mol; (20)Boiling Point: 393.4 °C at 760 mmHg; (21)Vapour Pressure: 2.13E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical which at very low levels can cause damage to health. It is very toxic by inhalation, in contact with skin and if swallowed. You should avoid contacting it with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
(2)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
(3)InChIKey: WKPUJZVCZXWKCK-UHFFFAOYSA-N

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