CAS No.13756-42-8,4-Methyl-benzoic acid tert-butyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13756-42-8
Name:	4-Methyl-benzoic acid tert-butyl ester
Article Data:	41

Formula:	C₁₂H₁₆O₂
Molecular Weight:	192.258
Synonyms:	p-Toluicacid, tert-butyl ester (8CI);4-Methylbenzoic acid tert-butyl ester;tert-Butyl p-methylbenzoate;tert-Butyl p-toluate;
EINECS:	1312995-182-4
Density:	0.995 g/cm³
Boiling Point:	256.231 °C at 760 mmHg
Flash Point:	112.237 °C
Appearance:	white crystal powder
PSA:	26.30000
LogP:	2.95030

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Specification

The tert-Butyl 4-methylbenzoate is an organic compound with the formula C₁₂H₁₆O₂. The systematic name of this chemical is tert-butyl 4-methylbenzoate. With the CAS registry number 13756-42-8, it is also named as 4-Methyl-benzoic acid tert-butyl ester. The product's category is API intermediates.

Physical properties about tert-Butyl 4-methylbenzoate are: (1)ACD/LogP: 3.92; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 527; (5)ACD/BCF (pH 7.4): 527; (6)ACD/KOC (pH 5.5): 3091; (7)ACD/KOC (pH 7.4): 3091; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.499; (12)Molar Refractivity: 56.715 cm³; (13)Molar Volume: 193.17 cm³; (14)Polarizability: 22.484×10^-24cm³; (15)Surface Tension: 33.352 dyne/cm; (16)Density: 0.995 g/cm³; (17)Flash Point: 112.237 °C; (18)Enthalpy of Vaporization: 49.374 kJ/mol; (19)Boiling Point: 256.231 °C at 760 mmHg; (20)Vapour Pressure: 0.016 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)c1ccc(cc1)C
(2)InChI: InChI=1/C12H16O2/c1-9-5-7-10(8-6-9)11(13)14-12(2,3)4/h5-8H,1-4H3
(3)InChIKey: GRUSXPIAJWRLRQ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C12H16O2/c1-9-5-7-10(8-6-9)11(13)14-12(2,3)4/h5-8H,1-4H3
(5)Std. InChIKey: GRUSXPIAJWRLRQ-UHFFFAOYSA-N