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5454-11-5

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Basic Information
CAS No.: 5454-11-5
Name: PHENYLETHYL-HEPTANOATE
Article Data: 3
Molecular Structure:
Molecular Structure of 5454-11-5 (PHENYLETHYL-HEPTANOATE)
Formula: C15H22O2
Molecular Weight: 234.338
Synonyms: Phenethylalcohol, heptanoate (5CI);NSC 23063;Phenethyl heptanoate;Heptanoic acid phenethyl ester;
EINECS: 226-701-3
Density: 0.971 g/cm3
Boiling Point: 321.1 °C at 760 mmHg
Flash Point: 114.1 °C
PSA: 26.30000
LogP: 3.74270
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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