CAS No.6380-28-5,CARVACRYL ACETATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6380-28-5
Name:	CARVACRYL ACETATE
Article Data:	19

Formula:	C₁₂H₁₆O₂
Molecular Weight:	192.258
Synonyms:	Carvacrol,acetate (8CI);Phenol, 2-methyl-5-(1-methylethyl)-, acetate (9CI);Carvacrylacetate;NSC 6601;
EINECS:	228-963-4
Density:	0.994 g/cm³
Melting Point:	29～30℃
Boiling Point:	247 °C at 760 mmHg
Flash Point:	94.6 °C
PSA:	26.30000
LogP:	3.04370

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Specification

The Carvacryl acetate with the CAS number 6380-28-5 is also called Phenol,2-methyl-5-(1-methylethyl)-, 1-acetate. The IUPAC name is (2-methyl-5-propan-2-ylphenyl) acetate. Its EINECS registry number is 228-963-4. The molecular formula is C₁₂H₁₆O₂.

The properties of the chemical are: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 208.52; (6)ACD/BCF (pH 7.4): 208.52; (7)ACD/KOC (pH 5.5): 1590.96; (8)ACD/KOC (pH 7.4): 1590.96; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3Å²; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 56.6 cm³; (15)Molar Volume: 193.4 cm³; (16)Polarizability: 22.43×10^-24cm³; (17)Surface Tension: 32.4 dyne/cm; (18)Enthalpy of Vaporization: 48.41 kJ/mol; (19)Vapour Pressure: 0.0263 mmHg at 25°C.

Uses: This chemical can prepare 5-isopropyl-2-methyl-phenol. This reaction needs catalyst TsOH/SiO₂, solvent toluene and H₂O at temperature of 80 °C. The reaction time is 18 hours. The yield is 94%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1cc(ccc1C)C(C)C)C
(2)InChI: InChI=1/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3
(3)InChIKey: OXZSUQJHKQOGOK-UHFFFAOYAZ