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| CAS No.: | 376-27-2 |
|---|---|
| Name: | METHYL PERFLUOROOCTANOATE |
| Molecular Structure: | |
|
|
|
| Formula: | C9H3F15O2 |
| Molecular Weight: | 428.098 |
| Synonyms: | Octanoicacid, pentadecafluoro-, methyl ester (6CI,7CI,8CI,9CI);Methyl pentadecafluorooctanoate;Methyl perfluorooctanoate;Perfluorooctanoic acid methyl ester;methyl pentadecafluorooctanoate; |
| EINECS: | 206-808-1 |
| Density: | 1.63 g/cm3 |
| Boiling Point: | 158 °C at 760 mmHg |
| Flash Point: | 45.5 °C |
| Solubility: | Insoluble in water |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 F
|
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 4.53350 |
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Specification
The Octanoic acid,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, methyl ester, with the CAS registry number 376-27-2 and EINECS registry number 206-808-1, has the systematic name of methyl pentadecafluorooctanoate. It is a kind of clear colorless liquid, and belongs to the following product categories: Fluorous Chemistry; Fluorous Compounds; Synthetic Organic Chemistry. And the molecular formula of the chemical is C9H3F15O2. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of Octanoic acid,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, methyl ester are as followings: (1)ACD/LogP: 6.85; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.85; (4)ACD/LogD (pH 7.4): 6.85; (5)ACD/BCF (pH 5.5): 94788.59; (6)ACD/BCF (pH 7.4): 94788.59; (7)ACD/KOC (pH 5.5): 127040.28; (8)ACD/KOC (pH 7.4): 127040.28; (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: 1.29; (14)Molar Refractivity: 47.73 cm3; (15)Molar Volume: 262.6 cm3; (16)Polarizability: 18.92×10-24cm3; (17)Surface Tension: 15.7 dyne/cm; (18)Density: 1.63 g/cm3; (19)Flash Point: 45.5 °C; (20)Enthalpy of Vaporization: 39.47 kJ/mol; (21)Boiling Point: 158 °C at 760 mmHg; (22)Vapour Pressure: 2.68 mmHg at 25°C.
Uses of Octanoic acid,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, methyl ester: It can react with 3,3-dimethyl-butan-2-one to produce 1H,1H,1H,2H,2H,4H,4H-pentadecafluoro-2,2-dimethyl-dodecane-3,5-dione. This reaction will need reagent NaH, and the menstruum diethyl ether. And the yield is about 92%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(C(F)(F)C(=O)OC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
(2)InChI: InChI=1/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3
(3)InChIKey: XOCNYZFAMHDXJK-UHFFFAOYAL