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| CAS No.: | 591-68-4 |
|---|---|
| Name: | n-Butyl valerate |
| Article Data: | 39 |
| Molecular Structure: | |
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| Formula: | C9H18O2 |
| Molecular Weight: | 158.241 |
| Synonyms: | Valericacid, butyl ester (6CI,7CI,8CI);Butyl pentanoate;Butyl valerate;n-Butylpentanoate;n-Butyl valerate; |
| EINECS: | 209-728-5 |
| Density: | 0.876 g/cm3 |
| Melting Point: | -92.8oC |
| Boiling Point: | 188.1 °C at 760 mmHg |
| Flash Point: | 64.7 °C |
| Solubility: | soluble in propylene glycol; slightly soluble in water |
| Appearance: | liquid with an apple-raspberry odour |
| Hazard Symbols: |
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| Risk Codes: | R10;R36/37/38 |
| Safety: | S16;S26;S36 |
| PSA: | 26.30000 |
| LogP: | 2.51990 |
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- Total:18 Page 1 of 1 1
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Specification
The Butyl valerate with the cas number 591-68-4 is also called Pentanoic acid, butylester. Its EINECS registry number is 209-728-5. The molecular formula is C9H18O2. This chemical belongs to the following product categories: (1)A-B; (2)Alphabetical Listings; (3)Flavors and Fragrances.
The properties of the chemical are: (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)Enthalpy of Vaporization: 42.43 kJ/mol; (19)Vapour Pressure: 0.608 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of butan-1-ol and pentanoic acid. This reaction needs reagent concentrated H2SO4 and benzene.
While using this chemical, you should be very cautious. This chemical is flammable.And it is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then you should keep this chemical away from sources of ignition.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)CCCC
(2)InChI: InChI=1/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3
(3)InChIKey: OKJADYKTJJGKDX-UHFFFAOYAY