Butyl isovalerate
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Butyl isovalerate
structure -
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CAS No:
109-19-3
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Formula:
C9H18O2
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Chemical Name:
Butyl isovalerate
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Synonyms:
Butanoic acid,3-methyl-,butyl ester;Isovaleric acid,butyl ester;Butyl isovalerate;Butyl 3-methylbutyrate;n-Butyl isovalerate;Butyl 3-methylbutanoate;3-Methylbutyric acid butyl ester;n-Butyl 3-methylbutyrate;NSC 6187;3-Methylbutanoic acid butyl ester
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CAS No:
Description
colourless to pale yellow liquid/fruity odour
Butyl 3-methylbutanoate is a fatty acid ester.
Butyl isovalerate Basic Attributes
158.24
158.24
203-654-7
4UX6V9QM2J
6187
1993
DTXSID9047621
Liquid
2915900090
Characteristics
26.3
3.18
colourless to pale yellow liquid/fruity odour
0.87 g/cm3
150 °C
145 °F
1.417
Insol in water; sol in most organic solvents
1.09mmHg at 25°C
5.45
Sweet apple-like taste
Safety Information
III
3.2
1993
2
36/37/38
26-36
NY1502000
Xi
P261-P305 + P351 + P338
H315-H319-H335
Synthetic flavoring substances and adjuvants: Synthetic flavoring substances and adjuvants may be safely used in food in accordance with the following conditions. a) They are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice. b) They conisist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part. /Butyl isovalerate is one of many compounds listed/.
USEPA; Chemical Profile: Butyl isovalerate (1985)
Flammable - 2nd degree
|Warning|H226 (97.56%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 1680 companies from 5 notifications to the ECHA C&L Inventory.
Fire hazard: Moderate, via heat, flame (sparks) & oxidizers.
Alcohol foam, dry chemical, spray, mist, fog.
Skin irritant.
| 0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.| 2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.| 0 - Materials that in themselves are normally stable, even under fire conditions.
Toxicity
LD50 Rabbit oral 8.2 g/kg
Reported found in the oil from leaves of Eriostemon coxii and Phebalium dentatum.
Non-alcoholic beverages: 4.6 ppm; ice cream, ices: 12 ppm; candy: 13 ppm; baked goods: 15 ppm; gelatins & puddings: 50 ppm /From table/
Drug Information
Except for n-butyl formate, all the simple esters of 1-butanol /incl butyl isovalerate/ ... are less acutely toxic than the parent alcohols.
Butyl isovalerate Use and Manufacturing
It is formed by boiling and esterifying isovaleric acid and n-butanol in benzene medium in the presence of sulfuric acid for a long time.
GB 2760-96 stipulates the allowable food flavors. Mainly used to formulate dairy, cheese and banana flavors.
Butanoic acid, 3-methyl-, butyl ester: ACTIVE
Food additives -> Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]|Fire Hazards -> Flammable - 2nd degree
Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT;
Computed Properties
Molecular Weight:158.24
XLogP3:2.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:158.130679813
Monoisotopic Mass:158.130679813
Topological Polar Surface Area:26.3
Heavy Atom Count:11
Complexity:108
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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