Name: 2,2-DIMETHYL-BUT-3-YNOIC ACID BENZYL ESTER
SKU: 204588-77-2

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Basic Information

Molecular Structure:
CAS No.:	204588-77-2
Name:	2,2-DIMETHYL-BUT-3-YNOIC ACID BENZYL ESTER
Article Data:	3

Formula:	C₁₃H₁₄O₂
Molecular Weight:	202.253
Synonyms:	2,2-Dimethylbut-3-ynoic acid benzyl ester;
Density:	1.052 g/cm³
Boiling Point:	280.4 °C at 760 mmHg
Flash Point:	112.6 °C
PSA:	26.30000
LogP:	2.38920

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Specification

The 3-Butynoicacid, 2,2-dimethyl-, phenylmethyl ester, with the CAS registry number 204588-77-2, is also known as 2,2-Dimethylbut-3-ynoic acid benzyl ester. This chemical's molecular formula is C₁₃H₁₄O₂ and molecular weight is 202.25. What's more, its systematic name is called Benzyl 2,2-dimethylbut-3-ynoate.

Physical properties about 3-Butynoicacid, 2,2-dimethyl-, phenylmethyl ester are: (1) ACD/LogP: 3.07; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.07; (4) ACD/LogD (pH 7.4): 3.07; (5) ACD/BCF (pH 5.5): 126.21; (6) ACD/BCF (pH 7.4): 126.21; (7) ACD/KOC (pH 5.5): 1110.62; (8) ACD/KOC (pH 7.4): 1110.62; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.521; (14) Molar Refractivity: 58.53 cm³; (15) Molar Volume: 192 cm³; (16) Surface Tension: 39.5 dyne/cm; (17) Density: 1.052 g/cm³; (18) Flash Point: 112.6 °C; (19) Enthalpy of Vaporization: 51.92 kJ/mol; (20) Boiling Point: 280.4 °C at 760 mmHg; (21) Vapour Pressure: 0.00378 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C#C)C(=O)OCc1ccccc1
(2) InChI: InChI=1/C13H14O2/c1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11/h1,5-9H,10H2,2-3H3
(3) InChIKey: IVGCYRWSEREWFF-UHFFFAOYAC