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| CAS No.: | 638-11-9 |
|---|---|
| Name: | Isopropyl butyrate |
| Article Data: | 38 |
| Molecular Structure: | |
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| Formula: | C7H14O2 |
| Molecular Weight: | 130.187 |
| Synonyms: | Butyric acid, isopropyl ester;Isopropyl n-butyrate; |
| EINECS: | 211-320-7 |
| Density: | 0.879 g/cm3 |
| Melting Point: | -95.2°C (estimate) |
| Boiling Point: | 130.5 °C at 760 mmHg |
| Flash Point: | 30 °C |
| Solubility: | 1.56g/L(temperature not stated) |
| Appearance: | colorless liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36 |
| PSA: | 26.30000 |
| LogP: | 1.73810 |
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Specification
The Isopropyl butyrate, with the CAS registry number 638-11-9, is also known as 1-Methylethyl butanoate. It belongs to the product categories of Organics; Alphabetical Listings; Flavors and Fragrances; I-L; C6 to C7; Carbonyl Compounds; Esters. Its EINECS registry number is 211-320-7. This chemical's molecular formula is C7H14O2 and molecular weight is 130.18. Its IUPAC name is called propan-2-yl butanoate. This chemical is colorless liquid which can be used as a solvent and to make flavorings.
Physical properties of Isopropyl butyrate: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 23.99; (6)ACD/BCF (pH 7.4): 23.99; (7)ACD/KOC (pH 5.5): 338.4; (8)ACD/KOC (pH 7.4): 338.4; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.404; (13)Molar Refractivity: 36.21 cm3; (14)Molar Volume: 147.9 cm3; (15)Surface Tension: 25.5 dyne/cm; (16)Density: 0.879 g/cm3; (17)Flash Point: 30 °C; (18)Enthalpy of Vaporization: 36.81 kJ/mol; (19)Boiling Point: 130.5 °C at 760 mmHg; (20)Vapour Pressure: 9.68 mmHg at 25°C.
Preparation: this chemical can be prepared by propan-2-ol and butyric acid. This reaction will need reagent rhizomucor miehei lipase and solvent heptane. The reaction time is 24 hours with reaction temperature of 40 °C. The yield is about 28.2%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is flammable. In addition, it is irritating to eyes, respiratory system and skin. You should keep it away from sources of ignition - No smoking. In case of contact with eyes, you must rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC(=O)OC(C)C
(2)InChI: InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
(3)InChIKey: FFOPEPMHKILNIT-UHFFFAOYSA-N