539-90-2

Name Isobutyl butyrate
CAS 539-90-2
EINECS(EC#) 208-729-8
Molecular Formula C8H16O2
MDL Number MFCD00027134
Molecular Weight 144.21
MOL File 539-90-2.mol

Chemical Properties

Melting point  -88.07°C (estimate)
Boiling point  157-158 °C(lit.)
density  0.861 g/mL at 25 °C(lit.)
vapor density  5 (vs air)
FEMA  2187
refractive index  n20/D 1.403(lit.)
Fp  114 °F
solubility  Very slightly soluble in water, miscible with alcohol and oils
form  neat
color  Colorless to Almost colorless
Odor at 100.00 %. sweet fruity pineapple tutti frutti rum cherry apple overripe fruit bubble gum
biological source synthetic
Odor Threshold 0.0016ppm
Odor Type fruity
JECFA Number 158
Merck  5136
Henry's Law Constant 1.3×10-2 mol/(m3Pa) at 25℃, Hilal et al. (2008)
Dielectric constant 4.0(20℃)
Major Application flavors and fragrances
Cosmetics Ingredients Functions PERFUMING
InChI 1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
InChIKey RGFNRWTWDWVHDD-UHFFFAOYSA-N
SMILES CCCC(=O)OCC(C)C
LogP 2.76
CAS DataBase Reference 539-90-2(CAS DataBase Reference)
NIST Chemistry Reference Butanoic acid, 2-methylpropyl ester(539-90-2)
EPA Substance Registry System 539-90-2(EPA Substance)

Safety Data

Symbol(GHS)  Flame (GHS02)
GHS02
Signal word  Warning
Hazard statements  H226-H412
Precautionary statements  P210-P273
Hazard Codes  N
Risk Statements 
R10:Flammable.
R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
Safety Statements 
S16:Keep away from sources of ignition-No smoking .
S27:Take off immediately all contaminated clothing .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S60:This material and/or its container must be disposed of as hazardous waste .
RIDADR  UN 3272 3/PG 3
WGK Germany  2
RTECS  ET5020000
TSCA  TSCA listed
HazardClass  3.2
PackingGroup  III
HS Code  29156000
Storage Class 3 - Flammable liquids
Hazard Classifications Aquatic Chronic 2
Flam. Liq. 3
Safety Profile
Mdly toxic by ingestion and intraduodenal routes. A skin irritant. See also ESTERS. When heated to decomposition it emits acrid smoke and irritating fumes.

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