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| CAS No.: | 3487-99-8 |
|---|---|
| Name: | Pentyl cinnamate |
| Molecular Structure: | |
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| 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