P-cresol isovalerate supplier

Name
ISOVALERIC ACID P-TOLYL ESTER
EINECS 259-465-5
CAS No. 55066-56-3
Article Data3
CAS DataBase
Density 0.994 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₆O₂
Boiling Point 262.5 °C at 760 mmHg
Molecular Weight 192.258
Flash Point 98.5 °C
Transport Information
Appearance
Safety 36/37
Risk Codes 43
Molecular Structure
Hazard Symbols Xi
Synonyms Isovalericacid, p-tolyl ester (6CI);3-Methylbutanoic acid 4-methylphenyl ester;NSC32511;p-Cresyl isovalerate;4-methylphenyl 3-methylbutanoate;(4-methylphenyl) 3-methylbutanoate;butanoic acid, 3-methyl-, 4-methylphenyl ester;Cresyl 3-methylbutanoate, p-;Cresyl isovalerate, p-;Methylphenyl 3-methylbutyrate, p-;
PSA 26.30000
LogP 2.94650

P-cresol isovalerate Specification

The P-cresol isovalerate, with the CAS registry number 55066-56-3 and EINECS registry number 259-465-5, has the IUPAC name of (4-methylphenyl) 3-methylbutanoate. And the molecular formula of the chemical is C₁₂H₁₆O₂.

The characteristics of P-cresol isovalerate are as followings: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.43; (4)ACD/LogD (pH 7.4): 3.43; (5)ACD/BCF (pH 5.5): 236.22; (6)ACD/BCF (pH 7.4): 236.22; (7)ACD/KOC (pH 5.5): 1739.53; (8)ACD/KOC (pH 7.4): 1739.53; (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: 1.494; (14)Molar Refractivity: 56.27 cm³; (15)Molar Volume: 193.2 cm³; (16)Polarizability: 22.3×10^-24cm³; (17)Surface Tension: 33 dyne/cm; (18)Density: 0.994 g/cm³; (19)Flash Point: 98.5 °C; (20)nthalpy of Vaporization: 50.03 kJ/mol; (21)Boiling Point: 262.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0109 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)C)CC(C)C
(2)InChI: InChI=1/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
(3)InChIKey: MVDPTWHTUYDLTL-UHFFFAOYAR

Product Name

ISOVALERIC ACID P-TOLYL ESTER

P-cresol isovalerate Specification

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