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| CAS No.: | 84642-61-5 |
|---|---|
| Name: | FEMA 3332 |
| Molecular Structure: | |
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| Formula: | C8H14O3 |
| Molecular Weight: | 158.19 |
| Synonyms: | Acetoin butanoate; |
| EINECS: | 283-438-7 |
| Density: | 0.979 g/cm3 |
| Boiling Point: | 206.5 °C at 760 mmHg |
| Flash Point: | 81.7 °C |
| Safety: | 23-24/25 |
| PSA: | 43.37000 |
| LogP: | 1.30720 |
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Specification
The acetoin butyrate, with the CAS registry number 84642-61-5, is also known as Acetoin butanoate. It belongs to the product categories of A-B; Alphabetical Listings; Flavors and Fragrances. Its EINECS registry number is 283-438-7. This chemical's molecular formula is C8H14O3 and molecular weight is 158.19. What's more, its systematic name is called 3-Oxobutan-2-yl butanoate. When you are dealing with this chemical, you should avoid contacting with skin and eyes. In addition, you can not breathe the gas/fumes/vapour/spray.
Physical properties about acetoin butyrate are: (1) ACD/LogP: 1.74; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.74; (4) ACD/LogD (pH 7.4): 1.74; (5) ACD/BCF (pH 5.5): 12.43; (6) ACD/BCF (pH 7.4): 12.43; (7) ACD/KOC (pH 5.5): 211.43; (8) ACD/KOC (pH 7.4): 211.43; (9) #H bond acceptors: 3; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 43.37 Å2; (13) Index of Refraction: 1.419; (14) Molar Refractivity: 40.87 cm3; (15) Molar Volume: 161.5 cm3; (16) Surface Tension: 29.8 dyne/cm; (17) Density: 0.979 g/cm3; (18) Flash Point: 81.7 °C; (19) Enthalpy of Vaporization: 44.28 kJ/mol; (20) Boiling Point: 206.5 °C at 760 mmHg; (21) Vapour Pressure: 0.236 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C(OC(=O)CCC)C)C
(2) InChI: InChI=1/C8H14O3/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3
(3) InChIKey: LJDWJXUIGKSETE-UHFFFAOYAP