Heptanoic acid,2-phenylethyl ester supplier

Name
PHENYLETHYL-HEPTANOATE
EINECS 226-701-3
CAS No. 5454-11-5
Article Data3
CAS DataBase
Density 0.971 g/cm³
Solubility
Melting Point
Formula C₁₅H₂₂O₂
Boiling Point 321.1 °C at 760 mmHg
Molecular Weight 234.338
Flash Point 114.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Phenethylalcohol, heptanoate (5CI);NSC 23063;Phenethyl heptanoate;Heptanoic acid phenethyl ester;
PSA 26.30000
LogP 3.74270

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^-24cm³; (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

Product Name

PHENYLETHYL-HEPTANOATE

Heptanoic acid,2-phenylethyl ester Specification

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