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| CAS No.: | 5457-70-5 |
|---|---|
| Name: | FEMA 3222 |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C16H24O2 |
| Molecular Weight: | 248.365 |
| Synonyms: | Octanoicacid, phenethyl ester (7CI,8CI);2-Phenethyl octanoate;2-Phenylethyloctanoate;NSC 23950;Phenethyl octanoate;Phenylethyl caprylate;b-Phenylethyl octanoate; |
| EINECS: | 226-718-6 |
| Density: | 0.963g/cm3 |
| Boiling Point: | 337.2 °C at 760 mmHg |
| Flash Point: | 114.6 °C |
| Appearance: | Colourless oily liquid; mild fruity wine-like odour |
| PSA: | 26.30000 |
| LogP: | 4.13280 |
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- Total:34 Page 1 of 1 1
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Specification
The Octanoic acid,2-phenylethyl ester, with CAS registry number 5457-70-5, has the systematic name of 2-phenylethyl octanoate. Besides this, it is also called 2-Phenylethyl caprylate. And the chemical formula of this chemical is C16H24O2. What's more, its EINECS is 226-718-6.
Physical properties of Octanoic acid,2-phenylethyl ester: (1)ACD/LogP: 5.49; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 10; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.49; (8)Molar Refractivity: 74.63 cm3; (9)Molar Volume: 257.7 cm3; (10)Polarizability: 29.58×10-24cm3; (11)Surface Tension: 34.9 dyne/cm; (12)Density: 0.963 g/cm3; (13)Flash Point: 114.6 °C; (14)Enthalpy of Vaporization: 58.04 kJ/mol; (15)Boiling Point: 337.2 °C at 760 mmHg; (16)Vapour Pressure: 0.000107 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCc1ccccc1)CCCCCCC
(2)InChI: InChI=1/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
(3)InChIKey: ASETYIALRXDVDF-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
(5)Std. InChIKey: ASETYIALRXDVDF-UHFFFAOYSA-N