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Heptanoic acid,2-phenylethyl ester

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Name

Heptanoic acid,2-phenylethyl ester

EINECS
CAS No. 5454-11-5 Density 0.971 g/cm3
Solubility Melting Point
Formula C15H22O2 Boiling Point 321.1 °C at 760 mmHg
Molecular Weight 234.334 Flash Point 114.1 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 5454-11-5 (Heptanoic acid,2-phenylethyl ester) Hazard Symbols
Synonyms

Phenethylalcohol, heptanoate (5CI);NSC 23063;Phenethyl heptanoate;Heptanoic acid phenethyl ester;

 

Heptanoic acid,2-phenylethyl ester Specification

The Heptanoic acid,2-phenylethyl ester, with the CAS registry number 5454-11-5, is also known as Heptanoic acid phenethyl ester. This chemical's molecular formula is C15H22O2 and molecular weight is 234.33. What's more, both its IUPAC name and systematic name are the same which is called 2-Phenylethyl heptanoate.

Physical properties about Heptanoic acid,2-phenylethyl ester are: (1)ACD/LogP: 4.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.96; (4)ACD/LogD (pH 7.4): 4.96; (5)ACD/BCF (pH 5.5): 3438.65; (6)ACD/BCF (pH 7.4): 3438.65; (7)ACD/KOC (pH 5.5): 11828.8; (8)ACD/KOC (pH 7.4): 11828.8; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 70 cm3; (15)Molar Volume: 241.2 cm3; (16)Polarizability: 27.75×10-24 cm3; (17)Surface Tension: 35 dyne/cm; (18)Density: 0.971 g/cm3; (19)Flash Point: 114.1 °C; (20)Enthalpy of Vaporization: 56.28 kJ/mol; (21)Boiling Point: 321.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000305 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCc1ccccc1)CCCCCC
(2)InChI: InChI=1/C15H22O2/c1-2-3-4-8-11-15(16)17-13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3
(3)InChIKey: YMPDQHXHLKFWNN-UHFFFAOYA

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