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| CAS No.: | 4228-00-6 |
|---|---|
| Name: | PHENYL LAURATE |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C18H28O2 |
| Molecular Weight: | 276.419 |
| Synonyms: | Lauricacid, phenyl ester (6CI,7CI,8CI); |
| EINECS: | 224-178-6 |
| Density: | 0.946 g/cm3 |
| Melting Point: | 24.5°C |
| Boiling Point: | 366.478 °C at 760 mmHg |
| Flash Point: | 123.9 °C |
| PSA: | 26.30000 |
| LogP: | 5.51290 |
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Specification
The Dodecanoic acid, phenylester, with the CAS registry number of 4228-00-6, is also known as Lauric acid, phenyl ester. Its EINECS registry number is 224-178-6. This chemical's molecular formula is C18H28O2 and molecular weight is 276.41. What's more, its IUPAC name is Phenyl dodecanoate.
Physical properties about Dodecanoic acid, phenylester are: (1)ACD/LogP: 6.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.87; (4)ACD/LogD (pH 7.4): 6.87; (5)ACD/BCF (pH 5.5): 97781.2; (6)ACD/BCF (pH 7.4): 97781.2; (7)ACD/KOC (pH 5.5): 129898.34; (8)ACD/KOC (pH 7.4): 129898.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 83.92 cm3; (15)Molar Volume: 292.1 cm3; (16)Surface Tension: 34.2 dyne/cm; (17)Density: 0.946 g/cm3; (18)Flash Point: 123.9 °C; (19)Enthalpy of Vaporization: 61.29 kJ/mol; (20)Boiling Point: 366.5 °C at 760 mmHg; (21)Vapour Pressure: 1.46E-05 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of Phenol with Dodecanoic acid. The reaction needs reagent SOCl2. The yield is about 86 %.
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Uses of Dodecanoic acid, phenylester: it is used to produce other chemicals. For example, it is used to produce 1-Methylsulfanyl-1-(toluene-4-sulfonyl)-tridecan-2-one at ambient temperature. The reaction needs reagent NaH and solvent Tetrahydrofuran. The reaction time is 2 days. The yield is about 95 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1ccccc1)CCCCCCCCCCC
(2) InChI: InChI=1/C18H28O2/c1-2-3-4-5-6-7-8-9-13-16-18(19)20-17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3
(3) InChIKey: ZPORCTAUIXXZAI-UHFFFAOYAC