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Isobutyl isobutyrate
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Name

Isobutyl isobutyrate

 EINECS 202-612-5
CAS No. 97-85-8 Density 0.874 g/cm3
PSA 26.30000 LogP 1.84160
Solubility Soluble in water (1 g/L at 20oc). Melting Point -81 °C(lit.)
Formula C8H16O2 Boiling Point 144.4 °C at 760 mmHg
Molecular Weight 144.214 Flash Point 34.7 °C
Transport Information UN 2528 3/PG 3 Appearance colorless liquid
Safety 16-26-36 Risk Codes 10-36/37/38
Molecular Structure Molecular Structure of 97-85-8 (Isobutyl isobutyrate) Hazard Symbols IrritantXi
Synonyms

Isobutyl isobutyrate/Nat.;4-02-00-00847 (Beilstein Handbook Reference);Propanoic acid, 2-methyl-, 2-methylpropyl ester;Isobutyl isobutyrate (natural);Isobutyl 2-methylpropanoate;FEMA Number 2189;2-Methylpropyl isobutyrate;2-Methylpropyl 2-methylpropanoate;Isobutylester kyseliny isomaselne [Czech];Isobutyl isobutyrate [UN2528] [Flammable liquid];2-Methylpropyl 2-methylpropionate;Isobutyric acid, isobutyl ester;FEMA No. 2189;2-Methyl-1-propyl 2-methylpropanoate;Isobutyl isobutanoate;

Article Data 52

Isobutyl isobutyrate Synthetic route

78-84-2

isobutyraldehyde

97-85-8

isobutyl isobutanoate

Conditions
ConditionsYield
With [(ImDippN)Th{N(SiMe3)2}3] In benzene-d6 at 20℃; for 24h; Reagent/catalyst;100%
With [{(PhN)MeC(Nt-Bu)}AlMe(μ-OMe)]2 at 20℃; for 0.5h; Reagent/catalyst; Tishchenko-Claisen Dismutation; Inert atmosphere; Schlenk technique; Green chemistry;99%
tris(bis(trimethylsilyl)amido)lanthanum(III) In benzene-d6 at 21℃; for 24h; Tishchenko reaction;84%
78-83-1

2-methyl-propan-1-ol

79-31-2

isobutyric Acid

97-85-8

isobutyl isobutanoate

Conditions
ConditionsYield
With 1-butyl-3-methylimidazolium hydrogen sulfate at 80℃; under 760.051 Torr; for 3h; Reagent/catalyst; Temperature;99.8%
With sulfuric acid
With titanium(IV) oxide at 235℃;
78-83-1

2-methyl-propan-1-ol

barium isobutyrate

97-85-8

isobutyl isobutanoate

Conditions
ConditionsYield
With sulfuric acid In water at 90 - 107℃; Reagent/catalyst; Temperature;96%
78-83-1

2-methyl-propan-1-ol

533-90-4

calcium isobutyrate

97-85-8

isobutyl isobutanoate

Conditions
ConditionsYield
In water at 90 - 107℃;96%
78-83-1

2-methyl-propan-1-ol

79-30-1

isobutyryl chloride

97-85-8

isobutyl isobutanoate

Conditions
ConditionsYield
With pyridine; dmap In dichloromethane at 0 - 20℃; for 2.5h;88.5%
78-83-1

2-methyl-propan-1-ol

97-85-8

isobutyl isobutanoate

Conditions
ConditionsYield
With disodium hydrogenphosphate; benzyltrimethylammonium tribromide In tetrachloromethane; water at 60℃; for 12h;80%
With pyridiniumchlorochromate on aluminumoxide at 20℃; for 4h;68%
With potassium dichromate; sulfuric acid; water unter Wasserkuehlung;
78-83-1

2-methyl-propan-1-ol

A

97-85-8

isobutyl isobutanoate

B

79-31-2

isobutyric Acid

Conditions
ConditionsYield
With sodium bromate; sodium hydrogensulfite for 2h; Ambient temperature;A 65%
B 7%
20266-11-9

1-(1-Isobutoxy-2-methyl-propoxy)-butane

A

97-85-8

isobutyl isobutanoate

B

78-83-1

2-methyl-propan-1-ol

C

97-87-0

n-butyl isobutyrate

D

79-31-2

isobutyric Acid

E

107-92-6

butyric acid

F

71-36-3

butan-1-ol

Conditions
ConditionsYield
With oxygen; cobalt(II) acetate at 90℃; under 750.06 Torr; Mechanism; Rate constant; other oxygen pressure;A 6%
B 12%
C 6%
D 26%
E 33%
F 14%
...Expand
13262-24-3

2-methyl-1,1-bis(2-methylpropoxy)propane

A

97-85-8

isobutyl isobutanoate

B

78-83-1

2-methyl-propan-1-ol

C

79-31-2

isobutyric Acid

Conditions
ConditionsYield
With oxygen; cobalt(II) acetate at 90℃; under 750.06 Torr; Mechanism; Rate constant; other oxygen pressure;A 5%
B 11%
C 15%
120-50-3

isobutyl benzoate

13259-29-5

sodium isobutoxide

A

97-85-8

isobutyl isobutanoate

B

78-83-1

2-methyl-propan-1-ol

C

65-85-0

benzoic acid

D

611-70-1

phenyl isopropyl ketone

Conditions
ConditionsYield
at 180℃;
...Expand

Isobutyl isobutyrate Chemical Properties

Product Name: Isobutyl isobutyrate (CAS NO.97-85-8)

Molecular Formula: C8H16O2
Molecular Weight: 144.21g/mol
Mol File: 97-85-8.mol
EINECS: 202-612-5
Melting Point: -81 °C(lit.)
Boiling point: 144.4 °C at 760 mmHg
Storage Temperature: Flammables area
Flash Point: 34.7 °C
Density: 0.874 g/cm3
Refractive index: n20/D 1.398(lit.)
Index of Refraction: 1.409 
Molar Refractivity: 40.8 cm3 
Molar Volume: 164.8 cm3 
Surface Tension: 25.3 dyne/cm
Enthalpy of Vaporization: 38.15 kJ/mol
Vapour Pressure: 5.1 mmHg at 25°C
XLogP3-AA: 2.5
H-Bond Donor: 0
H-Bond Acceptor: 2
Structure Descriptors of Isobutyl isobutyrate (CAS NO.97-85-8):
  IUPAC Name: 2-methylpropyl 2-methylpropanoate
  Canonical SMILES: CC(C)COC(=O)C(C)C
  InChI: InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 
  InChIKey: RXGUIWHIADMCFC-UHFFFAOYSA-N
Product Categories: Alphabetical Listings; Flavors and Fragrances; I-L; C8 to C9; Carbonyl Compounds; Esters

Isobutyl isobutyrate Toxicity Data With Reference

1.    

orl-rat LD50:12,800 mg/kg

     NPIRI*    Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. 1 (1974),13.
2.    

ihl-rat LC50:5000 ppm/6H

     NPIRI*    Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. 1 (1974),13.
3.    

orl-mus LDLo:12,800 mg/kg

     FCTXAV    Food and Cosmetics Toxicology. 16 (1978),337.

Isobutyl isobutyrate Consensus Reports

Reported in EPA TSCA Inventory.

Isobutyl isobutyrate Safety Profile

Mildly toxic by ingestion and inhalation. An insect repellent. Flammable when exposed to heat or flame. Can react with oxidizing materials. When heated to decomposition it emits acrid smoke and fumes. See also ISOBUTYL ALCOHOL.
Hazard Codes  XiIrritant
Risk Statements  10-36/37/38 
R10:Flammable. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements  16-26-36 
S16:Keep away from sources of ignition. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
RIDADR  UN 2528 3/PG 3
WGK Germany  2
RTECS  NQ5250000
HazardClass  3
PackingGroup  III

Isobutyl isobutyrate Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Isobutyl isobutyrate Specification

 Isobutyl isobutyrate , its CAS NO. is 97-85-8, the synonyms are 2-Methyl-1-propyl 2-methylpropanoate ; 2-Methylpropyl 2-methylpropanoate ; 2-Methylpropyl 2-methylpropionate ; 2-Methylpropyl isobutyrate ; Isobutyl 2-methylpropanoate ; Isobutylester kyseliny isomaselne ; Isobutyric acid, isobutyl ester ; Propanoic acid, 2-methyl-, 2-methylpropyl ester .

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