CAS No.36596-67-5,ETHYL 2,6-DIMETHYLBENZOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	36596-67-5
Name:	ETHYL 2,6-DIMETHYLBENZOATE
Article Data:	6

Formula:	C₁₁H₁₄O₂
Molecular Weight:	178.231
Synonyms:	Ethyl 2,6-dimethylbenzoate;RARECHEM AL BI 0363;Benzoic acid, 2,6-dimethyl-, ethyl ester;
Density:	1.01 g/cm³
Boiling Point:	235.4 °C at 760 mmHg
Flash Point:	95.4 °C
Appearance:	liquid
Safety:	24/25
PSA:	26.30000
LogP:	2.48010

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Specification

The 2,6-Dimethylbenzoic acid ethyl ester, with the CAS registry number 36596-67-5, is also known as Benzoic acid, 2,6-dimethyl-, ethyl ester. This chemical's molecular formula is C₁₁H₁₄O₂ and molecular weight is 178.23. What's more, its systematic name is ethyl 2,6-dimethylbenzoate. When using it, you must avoid contact with skin and eyes. It should be sealed and stored in a cool, ventilated and dry place.

Physical properties of 2,6-Dimethylbenzoic acid ethyl ester are: (1)ACD/LogP: 3.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.65; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 348.39; (6)ACD/BCF (pH 7.4): 348.39; (7)ACD/KOC (pH 5.5): 2297.28; (8)ACD/KOC (pH 7.4): 2297.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 52.3 cm³; (15)Molar Volume: 176.3 cm³; (16)Polarizability: 20.73×10^-24cm³; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 1.01 g/cm³; (19)Flash Point: 95.4 °C; (20)Enthalpy of Vaporization: 47.22 kJ/mol; (21)Boiling Point: 235.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0502 mmHg at 25°C.

Preparation of 2,6-Dimethylbenzoic acid ethyl ester: this chemical can be prepared by 1,1,1-triethoxy-ethane and 2,6-dimethyl-benzoic acid at the temperature of 110 °C. This reaction will need solvent toluene with the reaction time of 24 hours. The yield is about 83%.

2,6-Dimethylbenzoic acid ethyl ester can be prepared by 1,1,1-triethoxy-ethane and 2,6-dimethyl-benzoic acid at the temperature of 110 °C

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1c(cccc1C)C
(2)InChI: InChI=1S/C11H14O2/c1-4-13-11(12)10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3
(3)InChIKey: NBBSIMLSNFENNF-UHFFFAOYSA-N