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71662-19-6

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Basic Information
CAS No.: 71662-19-6
Name: 4-methylphenyl heptanoate
Article Data: 1
Molecular Structure:
Molecular Structure of 71662-19-6 (4-methylphenyl heptanoate)
Formula: C14H20O2
Molecular Weight: 220.312
Synonyms: 4-methylphenyl heptanoate;heptanoic acid, 4-methylphenyl ester;p-Tolyl heptanoate;
EINECS: 275-784-2
Density: 0.975 g/cm3
Boiling Point: 303.1 °C at 760 mmHg
Flash Point: 108.7 °C
PSA: 26.30000
LogP: 3.87080
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Specification

The Heptanoic acid,4-methylphenyl ester, with the CAS registry number 71662-19-6 and EINECS registry number 275-784-2, has the systematic name of 4-methylphenyl heptanoate. And the molecular formula of the chemical is C14H20O2.

The characteristics of Heptanoic acid,4-methylphenyl ester are as followings: (1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.67; (4)ACD/LogD (pH 7.4): 4.67; (5)ACD/BCF (pH 5.5): 2093.07; (6)ACD/BCF (pH 7.4): 2093.07; (7)ACD/KOC (pH 5.5): 8291.13; (8)ACD/KOC (pH 7.4): 8291.13; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 65.58 cm3; (15)Molar Volume: 225.8 cm3; (16)Polarizability: 25.99×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 0.975 g/cm3; (19)Flash Point: 108.7 °C; (20)Enthalpy of Vaporization: 54.34 kJ/mol; (21)Boiling Point: 303.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000949 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)C)CCCCCC
(2)InChI: InChI=1/C14H20O2/c1-3-4-5-6-7-14(15)16-13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
(3)InChIKey: AGWLNVFDVVPLDL-UHFFFAOYAG