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| CAS No.: | 17695-46-4 |
|---|---|
| Name: | 4-METHYLUMBELLIFERYL BUTYRATE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C14H14O4 |
| Molecular Weight: | 246.263 |
| 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; |
| EINECS: | 241-694-7 |
| Density: | 1.197 g/cm3 |
| Melting Point: | 90-92 °C(lit.) |
| Boiling Point: | 393.4 °C at 760 mmHg |
| Flash Point: | 199.8 °C |
| Solubility: | DMF: soluble |
| Hazard Symbols: |
 T+
|
| Risk Codes: | 26/27/28 |
| Safety: | 24/25 |
| PSA: | 56.51000 |
| LogP: | 2.80690 |
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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