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| CAS No.: | 40228-93-1 |
|---|---|
| Name: | 15-PHENYLPENTADECANOIC ACID |
| Article Data: | 5 |
| Molecular Structure: | |
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|
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| Formula: | C21H34O2 |
| Molecular Weight: | 318.5 |
| Synonyms: | 15-Phenylpentadecanoicacid; |
| EINECS: | 254-849-9 |
| Density: | 0.96 g/cm3 |
| Melting Point: | 59-61 °C |
| Boiling Point: | 454.7 °C at 760 mmHg |
| Flash Point: | 351.3 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 37.30000 |
| LogP: | 6.38500 |
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Specification
The Benzenepentadecanoicacid is an organic compound with the formula C21H34O2. The IUPAC name of this chemical is 15-phenylpentadecanoic acid. With the CAS registry number 40228-93-1, it is also named as 15-Phenyl-pentadecanoic acid.
Physical properties about Benzenepentadecanoicacid are: (1)ACD/LogP: 8.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.22; (4)ACD/LogD (pH 7.4): 5.42; (5)ACD/BCF (pH 5.5): 115949.04; (6)ACD/BCF (pH 7.4): 1860.11; (7)ACD/KOC (pH 5.5): 87157.88; (8)ACD/KOC (pH 7.4): 1398.23; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 97.59 cm3; (15)Molar Volume: 331.4 cm3; (16)Polarizability: 38.68×10-24cm3; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 351.3 °C; (20)Enthalpy of Vaporization: 75.27 kJ/mol; (21)Boiling Point: 454.7 °C at 760 mmHg; (22)Vapour Pressure: 4.65E-09 mmHg at 25°C.
Preparation: this chemical can be prepared by 14-oxo-15-phenyl-pentadecanoic acid. This reaction will need reagent 85 percent hydrazine, Na and solvent bis-(2-hydroxy-ethyl) ether. The reaction time is 3 hours with reaction temperature of 200 °C. The yield is about 82%.
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Uses of Benzenepentadecanoicacid: it can be used to produce 15-phenyl-pentadecanoyl-chloride by heating. It will need reagent SOCl2 and solvent benzene with reaction time of 3 hours. The yield is about 85%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCCCCCCCCCc1ccccc1
(2)InChI: InChI=1/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)
(3)InChIKey: BKXIGVQZLPZYLM-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)
(5)Std. InChIKey: BKXIGVQZLPZYLM-UHFFFAOYSA-N