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5413-05-8

Basic Information
CAS No.: 5413-05-8
Name: Benzeneacetic acid, a-acetyl-, ethyl ester
Molecular Structure:
Molecular Structure of 5413-05-8 (Benzeneacetic acid, a-acetyl-, ethyl ester)
Formula: C12H14O3
Molecular Weight: 206.24
Synonyms: 2-Phenylacetoacetic acid ethyl ester;
EINECS: 226-500-0
Density: 1.087 g/cm3
Melting Point: 140-144 °C
Boiling Point: 281.6 °C at 760 mmHg
Flash Point: 119.2 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety: 24/25
Transport Information:
PSA: 43.37000
LogP: 1.92230
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  • Benzeneacetic acid, a-acetyl-, ethyl esterCAS NO.: 5413-05-8

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  • ETHYL 3-OXO-2-PHENYLBUTANOATE

  • Casno:

    5413-05-8

    ETHYL 3-OXO-2-PHENYLBUTANOATE

    Min.Order: 1 Gram

    FOB Price:  USD $ 0.0-0.0/Gram

    ETHYL 3-OXO-2-PHENYLBUTANOATE, CAS 328-42-7, 98%min, white to off-white powder from g to ton-scale Shanghai Massive Chemical Technology Co., Ltd. is engaged in development, production and marketing Specialty Chemicals to satisfy the changing

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  • ETHYL 2-PHENYLACETOACETATE/ 5413-05-8

  • Casno:

    5413-05-8

    ETHYL 2-PHENYLACETOACETATE/ 5413-05-8

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0/

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  • CAS 5413-05-8 Ethyl 3-oxo-4-phenylbutanoate

  • Casno:

    5413-05-8

    CAS 5413-05-8 Ethyl 3-oxo-4-phenylbutanoate

    Min.Order: 1 Kilogram

    FOB Price:  USD $ 10.0-10.0/Kilogram

    Common Name Ethyl 3-oxo-4-phenylbutanoate CAS Number 5413-05-8 Molecular Weight 206.238 Density 1.1±0.1 g/cm3 Boiling Point 290.3±15.0 °C at 760 mmHg Molecular Formula C12H

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Specification

The Benzeneacetic acid, a-acetyl-, ethyl ester, with the CAS registry number 5413-05-8, is also known as 2-Phenylacetoacetic acid ethyl ester and Ethyl acetylphenylacetate. It belongs to the product category of Aromatics Compounds. Its EINECS registry number is 226-500-0. This chemical's molecular formula is C12H14O3 and molecular weight is 206.24. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 3-oxo-2-phenylbutanoate. When you are dealing with this chemical, you should avoid contacting with skin and eyes.

Physical properties about this chemical are: (1)ACD/LogP: 2.53; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 48.94; (6)ACD/BCF (pH 7.4): 48.92; (7)ACD/KOC (pH 5.5): 563.75; (8)ACD/KOC (pH 7.4): 563.46; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 56.14 cm3; (15)Molar Volume: 189.6 cm3; (16)Surface Tension: 38.2 dyne/cm; (17)Density: 1.087 g/cm3; (18)Flash Point: 119.2 °C; (19)Enthalpy of Vaporization: 52.04 kJ/mol; (20)Boiling Point: 281.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00354 mmHg at 25 °C; (22)Melting Point: 140-144 °C.

Preparation of Benzeneacetic acid, a-acetyl-, ethyl ester: this chemical can be prepared by 3-Oxo-2-phenyl-butyrimidic acid ethyl ester.

This reaction needs reagent Conc. HCl and solvent Ethanol at temperature of 40 °C. The reaction time is 1.5 hours. The yield is 97%.

Uses of Benzeneacetic acid, a-acetyl-: it is used to produce other chemicals. For example, it is used to produce Diazo-phenyl-acetic acid ethyl ester.

The reaction occurs with reagents NaH, TsN3 and other condition of heating for 45 min. The yield is 43%.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C(C(=O)C)c1ccccc1
(2) InChI: InChI=1/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
(3) InChIKey: PWRUKIPYVGHRFL-UHFFFAOYAT