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| CAS No.: | 591-60-6 |
|---|---|
| Name: | ACETOACETIC ACID N-BUTYL ESTER |
| Article Data: | 71 |
| Molecular Structure: | |
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| Formula: | C8H14 O3 |
| Molecular Weight: | 158.197 |
| Synonyms: | Acetoaceticacid, butyl ester (6CI,7CI,8CI); 3-Oxobutanoic acid butyl ester; Butyl3-oxobutanoate; Butyl 3-oxobutyrate; Butyl acetoacetate; NSC 97211; n-Butylacetoacetate |
| Density: | 0.981g/cm3 |
| Melting Point: | 230-234°C (dec.)(lit.) |
| Boiling Point: | 206°Cat760mmHg |
| Flash Point: | 79.6°C |
| Appearance: | Slightly Pink Solid |
| Safety: | Mildly toxic by ingestion. A skin and eye irritant. See also ESTERS. Flammable. To fight fire, use alcohol foam, CO2, dry chemical. When heated to decomposition it emits acrid and irritating fumes. |
| PSA: | 43.37000 |
| LogP: | 1.30880 |
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Chemistry
Butyl acetoacetate ,its CAS register number is 591-60-6,it's called for 3-oxo-butanoicacibutylester ; Acetoaceticacid,butylester ; Butyl3-oxobutyrate ; Butylesterkyselinyacetoctove ; FEMA 2176 ; Butyl 3-oxobutanoate ; Acetoacetic acid N-Butyl ester ; Butanoic acid, 3-oxo-, butyl ester ; Butylester kyseliny acetoctove ; WLN: 4OV1V1 ,and so on.
IUPAC Name: Butyl 3-oxobutanoate
CAS: 591-60-6
Molecular Formula: C8H14O3
Molecular Weight: 158.19
Molecular structure:
EINECS: 209-722-2
ACD/LogD (pH 5.5): 1.78
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 5.5): 13.24
ACD/BCF (pH 7.4): 13.23
ACD/KOC (pH 5.5): 221.14
ACD/KOC (pH 7.4): 221.02
H bond acceptors: 3
H bond donors: 0
Freely Rotating Bonds: 6
Index of Refraction: 1.421
Molar Refractivity: 40.91 cm3
Molar Volume: 161.1 cm3
Polarizability: 16.22 10-24cm3
Surface Tension: 30.9 dyne/cm
Density: 0.981 g/cm3
Flash Point: 79.6 °C
Enthalpy of Vaporization: 44.22 kJ/mol
Boiling Point: 206 °C at 760 mmHg
Vapour Pressure: 0.243 mmHg at 25°C
Uses
Butyl acetoacetate (CAS No.591-60-6) is commonly used for organic synthesis.
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MLD | 85JCAE Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague,Czechoslovakia, Avicenum.: 1986,729. | ||
| 2. | eye-rbt 500 mg open | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61. | ||
| 3. | orl-rat LD50:11,260 mg/kg | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61. |
RTECS: AK5100000
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Butyl acetoacetate (CAS No.591-60-6) is mildly toxic by ingestion. A skin and eye irritant. Flammable. To fight fire, use alcohol foam, CO2, dry chemical. When heated to decomposition it emits acrid and irritating fumes.
Specification
Removal in wastewater treatment of Butyl acetoacetate (CAS No.591-60-6) can be stated as follows:
Total removal:1.89 percent
Total biodegradation:0.09 percent
Total sludge adsorption:1.78 percent
Total to Air:0.02 percent
(using 10000 hr Bio P,A,S)