Name: Pentyl cinnamate
SKU: 3487-99-8

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Basic Information

Molecular Structure:
CAS No.:	3487-99-8
Name:	Pentyl cinnamate
Article Data:	3

Formula:	C₁₄H₁₈O₂
Molecular Weight:	218.296
Synonyms:	Cinnamicacid, pentyl ester (6CI,7CI,8CI);Amyl cinnamate;NSC 46140;
EINECS:	222-478-1
Density:	1.008 g/cm3
Melting Point:	310-314 °C
Boiling Point:	318.9oC at 760 mmHg
Flash Point:	171.5oC
Appearance:	colorless to pale yellow clear liquid
PSA:	26.30000
LogP:	3.43320

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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