Name: O-METHYLBENZYL ACETATE
SKU: 17373-93-2

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Basic Information

Molecular Structure:
CAS No.:	17373-93-2
Name:	O-METHYLBENZYL ACETATE
Article Data:	53

Formula:	C₁₀H₁₂O₂
Molecular Weight:	164.204
Synonyms:	Benzenemethanol,2-methyl-, acetate (9CI);Benzyl alcohol, o-methyl-, acetate (7CI,8CI);2-Methylbenzyl acetate;o-Acetoxymethyltoluene;o-Methylbenzyl acetate;Methylbenzyl acetate;AC1L3CWR;(2-methylphenyl)methyl acetate;AC1Q666H;MolPort-001-781-743;
EINECS:	241-412-2
Density:	1.035 g/cm³
Boiling Point:	226.8 °C at 760 mmHg
Flash Point:	99.7 °C
PSA:	26.30000
LogP:	2.05810

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Specification

The Acetic acid, (2-methylphenyl)methyl ester with CAS registry number of is also known as 2-Methylbenzyl acetate. The IUPAC name is (2-Methylphenyl)methyl acetate. Its EINECS registry number is 241-412-2. In addition, the formula is C₁₀H₁₂O₂ and the molecular weight is 164.2.

Physical properties about Acetic acid, (2-methylphenyl)methyl ester are: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.39; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 38.52; (6)ACD/BCF (pH 7.4): 38.52; (7)ACD/KOC (pH 5.5): 474.94; (8)ACD/KOC (pH 7.4): 474.94; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3Å²; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 47.03 cm³; (15)Molar Volume: 158.5 cm³; (16)Polarizability: 18.64×10^-24cm³; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 1.035 g/cm³; (19)Flash Point: 99.7 °C; (20)Enthalpy of Vaporization: 46.34 kJ/mol; (21)Boiling Point: 226.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0802 mmHg at 25 °C.

Preparation of Acetic acid, (2-methylphenyl)methyl ester: it is prepared by reaction of Acetic acid anhydride with 2-Methyl-benzaldehyde. The reaction is a kind of acetylation, which needs reagents Zn and Al₂O₃, solvent CH₂Cl₂ at the temperature of 20 °C for 15 hours. The yield is about 92%.

Acetic acid, (2-methylphenyl)methyl ester is prepared by reaction of Acetic acid anhydride with 2-Methyl-benzaldehyde.

Uses of Acetic acid, (2-methylphenyl)methyl ester: it is used to produce Trimethyl-(2-o-tolyl-ethoxy)-silane by reaction with Trimethylsilane and Carbon monoxide. The reaction occurs with catalyst Co₂(CO)₈ and solvent Benzene at 25 °C and 760.0002 mmHg for 3 days. The yield is about 75%.

Acetic acid, (2-methylphenyl)methyl ester is used to produce Trimethyl-(2-o-tolyl-ethoxy)-silane by reaction with Trimethylsilane and Carbon monoxide.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(OCc1ccccc1C)C
2. InChI: InChI=1/C10H12O2/c1-8-5-3-4-6-10(8)7-12-9(2)11/h3-6H,7H2,1-2H3
3. InChIKey: BKKDUUVBVHYZFA-UHFFFAOYAD
4. Std. InChI: InChI=1S/C10H12O2/c1-8-5-3-4-6-10(8)7-12-9(2)11/h3-6H,7H2,1-2H3
5. Std. InChIKey: BKKDUUVBVHYZFA-UHFFFAOYSA-N