CAS No.80120-36-1,ETHYL 4-TERT-BUTYLBENZOYLFORMATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	80120-36-1
Name:	ETHYL 4-TERT-BUTYLBENZOYLFORMATE
Article Data:	13

Formula:	C₁₄H₁₈O₃
Molecular Weight:	234.295
Synonyms:	Ethyl (4-tert-butylphenyl)(oxo)acetate;
Density:	1.045 g/cm³
Boiling Point:	322.4 °C at 760 mmHg
Flash Point:	139.4 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	43.37000
LogP:	2.72990

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Specification

The Benzeneacetic acid,4-(1,1-dimethylethyl)-α-oxo-, ethyl ester, with the CAS registry number 80120-36-1, is also known as Ethyl 2-[4-(tert-butyl)phenyl]-2-oxoacetate. This chemical's molecular formula is C₁₄H₁₈O₃ and molecular weight is 234.29. What's more, its systematic name is called Ethyl (4-tert-butylphenyl)(oxo)acetate.

Physical properties about Benzeneacetic acid,4-(1,1-dimethylethyl)-α-oxo-, ethyl ester are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.49; (5)ACD/BCF (pH 5.5): 263.94; (6)ACD/BCF (pH 7.4): 263.94; (7)ACD/KOC (pH 5.5): 1883.32; (8)ACD/KOC (pH 7.4): 1883.32; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 65.7 cm³; (15)Molar Volume: 224.1 cm³; (16)Surface Tension: 34.8 dyne/cm; (17)Density: 1.045 g/cm³; (18)Flash Point: 139.4 °C; (19)Enthalpy of Vaporization: 56.42 kJ/mol; (20)Boiling Point: 322.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000281 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C(=O)c1ccc(cc1)C(C)(C)C
(2) InChI: InChI=1/C14H18O3/c1-5-17-13(16)12(15)10-6-8-11(9-7-10)14(2,3)4/h6-9H,5H2,1-4H3
(3) InChIKey: VQDPLASXAHWKJX-UHFFFAOYAV