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| CAS No.: | 141-06-0 |
|---|---|
| Name: | PROPYL VALERATE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C8H16O2 |
| Molecular Weight: | 144.214 |
| Synonyms: | Valericacid, propyl ester (6CI,7CI,8CI);NSC 57638;Propyl pentanoate;Propylvalerate;n-Propyl n-valerate; |
| EINECS: | 205-452-4 |
| Density: | 0.878 g/cm3 |
| Melting Point: | -70.7°C |
| Boiling Point: | 168.7 °C at 760 mmHg |
| Flash Point: | 52.4 °C |
| Risk Codes: | 10 |
| Safety: | 16 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 26.30000 |
| LogP: | 2.12980 |
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Specification
The Pentanoic acid, propylester, with the CAS registry number 141-06-0, is also known as Propyl valerate. Its EINECS registry number is 205-452-4. This chemical's molecular formula is C8H16O2 and molecular weight is 144.21. What's more, both its IUPAC name and systematic name are the same which is called Propyl pentanoate. This chemical can be prepared by Pentanoic acid with Propanol ester. It is used as solvent, spices prepared and organic Intermediate. When you are dealing with this chemical, you should be very careful. This chemical is flammable. Therefore, you should keep it away from sources of ignition.
Physical properties about Pentanoic acid, propylester are: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.83; (4)ACD/LogD (pH 7.4): 2.83; (5)ACD/BCF (pH 5.5): 83.88; (6)ACD/BCF (pH 7.4): 83.88; (7)ACD/KOC (pH 5.5): 829.01; (8)ACD/KOC (pH 7.4): 829.01; (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: 1.412; (14)Molar Refractivity: 40.88 cm3; (15)Molar Volume: 164 cm3; (16)Surface Tension: 27.3 dyne/cm; (17)Density: 0.878 g/cm3; (18)Flash Point: 52.4 °C; (19)Enthalpy of Vaporization: 40.51 kJ/mol; (20)Boiling Point: 168.7 °C at 760 mmHg; (21)Vapour Pressure: 1.6 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCC)CCCC
(2) InChI: InChI=1S/C8H16O2/c1-3-5-6-8(9)10-7-4-2/h3-7H2,1-2H3
(3) InChIKey: ROJKPKOYARNFNB-UHFFFAOYSA-N