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Methyl 4-acetylbenzoate

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Name

Methyl 4-acetylbenzoate

EINECS N/A
CAS No. 3609-53-8 Density 1.121 g/cm3
PSA 43.37000 LogP 1.67580
Solubility N/A Melting Point 93-96 °C(lit.)
Formula C10H10O3 Boiling Point 295.6 °C at 760 mmHg
Molecular Weight 178.188 Flash Point 129.3 °C
Transport Information N/A Appearance White to pale yellow amorphous powder
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 3609-53-8 (METHYL 4-ACETYLBENZOATE) Hazard Symbols IrritantXi
Synonyms

NSC 49140;p-(Methoxycarbonyl)acetophenone;Methyl 4-acetylbenzoate;Methyl p-acetylbenzoate;4-Carbomethoxyacetophenone;4-Acetylbenzoic acid methyl ester;Benzoicacid, p-acetyl-, methyl ester (6CI,7CI,8CI);

Article Data 101

Methyl 4-acetylbenzoate Specification

The Benzoic acid, 4-acetyl-, methyl ester is an organic compound with the formula C10H10O3. The IUPAC name of this chemical is methyl 4-acetylbenzoate. With the CAS registry number 3609-53-8, it is also named as 4-Acetobenzoic acid methyl ester. The product's category is Aromatic Esters. It is white to pale yellow amorphous powder which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container, kept away from direct sunshine and stored in the cool and dry place

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.07; (4)ACD/LogD (pH 7.4): 2.07; (5)ACD/BCF (pH 5.5): 22.1; (6)ACD/BCF (pH 7.4): 22.1; (7)ACD/KOC (pH 5.5): 319.12; (8)ACD/KOC (pH 7.4): 319.12; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 48.05 cm3; (15)Molar Volume: 158.8 cm3; (16)Polarizability: 19.05×10-24 cm3; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.121 g/cm3; (19)Flash Point: 129.3 °C; (20)Enthalpy of Vaporization: 53.53 kJ/mol; (21)Boiling Point: 295.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00151 mmHg at 25°C.

Preparation of Benzoic acid, 4-acetyl-, methyl ester: It can be obtained by methanol and 4-acetyl-benzoic acid. This reaction needs reagent H2SO4. The yield is 97%.

Uses of Benzoic acid, 4-acetyl-, methyl ester: It can react with 5-bromo-2-methyl-1-penten-3-yne to get 4-(1-hydroxy-1,5-dimethyl-hex-5-en-3-ynyl)-benzoic acid methyl ester. This reaction needs reagent Zn and solvents benzene and diethyl ether at temperature of 37 °C. The reaction time is 1 hours. The yield is 61.3%.

Benzoic acid, 4-acetyl-, methyl ester  can react with 5-bromo-2-methyl-1-penten-3-yne to get 4-(1-hydroxy-1,5-dimethyl-hex-5-en-3-ynyl)-benzoic acid methyl ester

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OC)c1ccc(C(=O)C)cc1
2. InChI:InChI=1/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
3. InChIKey:QNTSFZXGLAHYLC-UHFFFAOYAR

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