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| CAS No.: | 2311-46-8 |
|---|---|
| Name: | N-CAPROIC ACID ISOPROPYL ESTER |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C9H18O2 |
| Molecular Weight: | 158.241 |
| Synonyms: | Hexanoicacidisopropylester; |
| EINECS: | 219-000-9 |
| Density: | 0.874 g/cm3 |
| Boiling Point: | 176.5 °C at 760 mmHg |
| Flash Point: | 59.4 °C |
| Hazard Symbols: |
 F, Xn
|
| Risk Codes: | R11; R36/37/38; R65 |
| PSA: | 26.30000 |
| LogP: | 2.51830 |
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- Total:29 Page 1 of 1 1
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Specification
The Hexanoic acid,1-methylethyl ester, with the CAS registry number of 2311-46-8, is also known as Hexanoicacidisopropylester. Its EINECS registry number is 219-000-9. This chemical's molecular formula is C9H18O2 and molecular weight is 158.24. What's more, its IUPAC name is Propan-2-yl hexanoate. This chemical is prepared by reaction of Hexanoic acid with Isopropanol. In addition, it used as spice.
Physical properties about the Hexanoic acid,1-methylethyl ester are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 154.05; (6)ACD/BCF (pH 7.4): 154.05; (7)ACD/KOC (pH 5.5): 1280.97; (8)ACD/KOC (pH 7.4): 1280.97; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.416; (14)Molar Refractivity: 45.47 cm3; (15)Molar Volume: 180.9 cm3; (16)Surface Tension: 26.9 dyne/cm; (17)Density: 0.874 g/cm3; (18)Flash Point: 59.4 °C; (19)Enthalpy of Vaporization: 41.28 kJ/mol; (20)Boiling Point: 176.5 °C at 760 mmHg; (21)Vapour Pressure: 1.09 mmHg at 25 °C.
Preparation: This chemical is prepared by reaction of Propan-2-ol with Hexanoic acid. The reaction needs reagent Chlorotrimethylsilane and solvent Diethyl ether. The reaction time is 1 h. The yield is about 90 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)C)CCCCC
(2) InChI: InChI=1/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
(3) InChIKey: JSHDAORXSNJOBA-UHFFFAOYAB