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Pentyl cinnamate

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Name

Pentyl cinnamate

EINECS 222-478-1
CAS No. 3487-99-8 Density 1.008 g/cm3
PSA 26.30000 LogP 3.43320
Solubility N/A Melting Point 310-314 °C
Formula C14H18O2 Boiling Point 318.9oC at 760 mmHg
Molecular Weight 218.296 Flash Point 171.5oC
Transport Information N/A Appearance colorless to pale yellow clear liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3487-99-8 (Pentyl cinnamate) Hazard Symbols N/A
Synonyms

Cinnamicacid, pentyl ester (6CI,7CI,8CI);Amyl cinnamate;NSC 46140;

Article Data 3

Pentyl cinnamate Specification

The Pentyl cinnamate with the CAS number 3487-99-8 is also called 2-Propenoic acid,3-phenyl-, pentyl ester. The IUPAC name is pentyl (Z)-3-phenylprop-2-enoate. Its molecular formula is C14H18O2. The EINECS registry number is 222-478-1. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the Pentyl cinnamate are: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.3; (4)ACD/LogD (pH 7.4): 4.3; (5)ACD/BCF (pH 5.5): 1095.28; (6)ACD/BCF (pH 7.4): 1095.28; (7)ACD/KOC (pH 5.5): 5215.45; (8)ACD/KOC (pH 7.4): 5215.45; (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: 1.532; (14)Molar Refractivity: 67.08 cm3; (15)Molar Volume: 216.4 cm3; (16)Polarizability: 26.59 10-24cm3; (17)Surface Tension: 37 dyne/cm; (18)Enthalpy of Vaporization: 56.04 kJ/mol; (19)Vapour Pressure: 0.000352 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCC)\C=C/c1ccccc1
(2)InChI: InChI=1/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3/b11-10-
(3)InChIKey: QDRJCWZGTMRXCL-KHPPLWFEBL

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