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CAS No.: | 37779-49-0 |
---|---|
Name: | 3-Oxo-4-phenyl-butyric acid methyl ester |
Article Data: | 30 |
Molecular Structure: | |
Formula: | C11H12O3 |
Molecular Weight: | 192.214 |
Synonyms: | 3-Oxo-4-phenylbutyricacid methyl ester;Methyl 3-oxo-4-phenylbutyrate;Methyl4-Phenyl-3-oxobutanoate;Methyl 4-phenyl-3-oxobutyrate;Methyl4-phenylacetoacetate;Methyl g-phenylacetoacetate; |
Density: | 1.115 g/cm3 |
Boiling Point: | 273.4 °C at 760 mmHg |
Flash Point: | 116 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 43.37000 |
LogP: | 1.36130 |
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The Benzenebutanoicacid, β-oxo-, methyl ester is an organic compound with the formula C11H12O3. The systematic name of this chemical is methyl 3-oxo-4-phenylbutanoate. With the CAS registry number 37779-49-0, it is also named as methyl 3-oxo-4-phenylbutanoate.
Physical properties about Benzenebutanoicacid, β-oxo-, methyl ester are: (1)ACD/LogP: 1.92; (2)ACD/LogD (pH 5.5): 1.92; (3)ACD/LogD (pH 7.4): 1.92; (4)ACD/BCF (pH 5.5): 16.92; (5)ACD/BCF (pH 7.4): 16.9; (6)ACD/KOC (pH 5.5): 263.55; (7)ACD/KOC (pH 7.4): 263.33; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 43.37 Å2; (11)Index of Refraction: 1.509; (12)Molar Refractivity: 51.5 cm3; (13)Molar Volume: 172.3 cm3; (14)Polarizability: 20.41×10-24cm3; (15)Surface Tension: 39.8 dyne/cm; (16)Density: 1.115 g/cm3; (17)Flash Point: 116 °C; (18)Enthalpy of Vaporization: 51.17 kJ/mol; (19)Boiling Point: 273.4 °C at 760 mmHg; (20)Vapour Pressure: 0.00574 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Cc1ccccc1)CC(=O)OC
(2)InChI: InChI=1/C11H12O3/c1-14-11(13)8-10(12)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
(3)InChIKey: DTMSEOVTDVSPDO-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C11H12O3/c1-14-11(13)8-10(12)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
(5)Std. InChIKey: DTMSEOVTDVSPDO-UHFFFAOYSA-N