CAS No.67662-96-8,CENTIFOLYL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	67662-96-8
Name:	CENTIFOLYL
Article Data:	23

Formula:	C₁₃H₁₈O₂
Molecular Weight:	206.285
Synonyms:	2-Phenylethylpivalate;Phenethyl pivalate;Pivarose;
EINECS:	266-841-2
Density:	0.99 g/cm³
Boiling Point:	276.3 °C at 760 mmHg
Flash Point:	104.2 °C
Appearance:	Clear colorless liquid
PSA:	26.30000
LogP:	2.81840

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Specification

The Propanoic acid,2,2-dimethyl-, 2-phenylethyl ester, with the CAS registry number 67662-96-8, is also known as 2-Phenylethylpivalate. Its EINECS number is 266-841-2. This chemical's molecular formula is C₁₃H₁₈O₂ and formula weight is 206.28. What's more, its IUPAC name is phenethyl 2,2-dimethylpropanoate.

Physical properties of Propanoic acid,2,2-dimethyl-, 2-phenylethyl ester are: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.53; (4)ACD/BCF (pH 5.5): 282.31; (5)ACD/KOC (pH 5.5): 1976.22; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 26.3 Å²; (10)Index of Refraction: 1.494; (11)Molar Refractivity: 60.7 cm³; (12)Molar Volume: 208.3 cm³; (13)Surface Tension: 33.8 dyne/cm; (14)Density: 0.99 g/cm³; (15)Flash Point: 104.2 °C; (16)Enthalpy of Vaporization: 51.48 kJ/mol; (17)Boiling Point: 276.3 °C at 760 mmHg; (18)Vapour Pressure: 0.00484 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2-dimethyl-propionic acid, 2-phenyl-ethanol at the temperature of 20 °C. This reaction will need reagent 2-chloro-1,3-dimethylimidazolinium chloride, pyridine and solvent CH₂Cl₂with the reaction time of 20 hours. It's a reaction of esterification. The yield is about 91%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)C(=O)OCCC1=CC=CC=C1
(2)InChI: InChI=1S/C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
(3)InChIKey: DPVYDTACPLLHCF-UHFFFAOYSA-N