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| CAS No.: | 626-77-7 |
|---|---|
| Name: | Caproic acid propyl ester |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C9H18O2 |
| Molecular Weight: | 158.241 |
| Synonyms: | 1-Propyln-caproate;NSC 53784;Propyl caproate; |
| EINECS: | 210-963-0 |
| Density: | 0.876 g/cm3 |
| Melting Point: | -69 °C(lit.) |
| Boiling Point: | 188.1 °C at 760 mmHg |
| Flash Point: | 51.7 °C |
| Appearance: | Colorless to pale yellow liquid with pineapple odor |
| Hazard Symbols: | R10:; |
| Risk Codes: | 10 |
| Safety: | 16 |
| Transport Information: | UN 3272 3/PG 3 |
| PSA: | 26.30000 |
| LogP: | 2.51990 |
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Specification
The Hexanoic acid, propylester, with the CAS registry number 626-77-7 and EINECS registry number 210-963-0, has the systematic and IUPAC name of propyl hexanoate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H18O2. What's more, while dealing with this flammale chemical, you should remenber: Keep it away from sources of ignition - No smoking.
The characteristics of Hexanoic acid, propylester are as followings: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.37; (4)ACD/LogD (pH 7.4): 3.37; (5)ACD/BCF (pH 5.5): 212.56; (6)ACD/BCF (pH 7.4): 212.56; (7)ACD/KOC (pH 5.5): 1612.92; (8)ACD/KOC (pH 7.4): 1612.92; (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: 1.418; (14)Molar Refractivity: 45.51 cm3; (15)Molar Volume: 180.5 cm3; (16)Polarizability: 18.04×10-24cm3; (17)Surface Tension: 27.8 dyne/cm; (18)Density: 0.876 g/cm3; (19)Flash Point: 51.7 °C; (20)Enthalpy of Vaporization: 42.43 kJ/mol; (21)Boiling Point: 188.1 °C at 760 mmHg; (22)Vapour Pressure: 0.608 mmHg at 25°C.
Preparation of Hexanoic acid, propylester: This chemical can be prepared by hexanoic acid and propan-1-ol. The reaction will need reagent H2SO4, and the menstruum dioxane. The reaction temperature is 60°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCCC)CCCCC
(2)InChI: InChI=1/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
(3)InChIKey: HTUIWRWYYVBCFT-UHFFFAOYAY