3-Oxo-4-phenyl-butyric acid methyl ester supplier

Name
3-Oxo-4-phenyl-butyric acid methyl ester
EINECS
CAS No. 37779-49-0
Article Data30
CAS DataBase
Density 1.115 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₂O₃
Boiling Point 273.4 °C at 760 mmHg
Molecular Weight 192.214
Flash Point 116 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
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;
PSA 43.37000
LogP 1.36130

3-Oxo-4-phenyl-butyric acid methyl ester Specification

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

Product Name

3-Oxo-4-phenyl-butyric acid methyl ester

3-Oxo-4-phenyl-butyric acid methyl ester Specification

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