Isobutyl isobutyrate supplier

Name
Isobutyl isobutyrate
EINECS 202-612-5
CAS No. 97-85-8
Article Data52
CAS DataBase
Density 0.874 g/cm³
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
Hazard Symbols Xi
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;
PSA 26.30000
LogP 1.84160

Synthetic route

: 78-84-2
isobutyraldehyde

: 97-85-8
isobutyl isobutanoate

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

...Expand

: 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

Conditions	Yield
at 180℃;

...Expand

: 555-75-9
aluminum ethoxide

: 78-84-2
isobutyraldehyde

: 97-85-8
isobutyl isobutanoate

: 79-30-1
isobutyryl chloride

: 97-85-8
isobutyl isobutanoate

Conditions

Conditions	Yield
With diethyl ether; 1,1-dimethylpropylmagnesium chloride
With diethyl ether; tert-butylmagnesium chloride

: 123-72-8
butyraldehyde

: 78-84-2
isobutyraldehyde

A: 97-85-8
isobutyl isobutanoate

B: 97-87-0
n-butyl isobutyrate

C: 109-21-7
butyl butyrate

D: 539-90-2
isobutyl n-butyrate

Conditions

Conditions	Yield
With dihydridotetrakis(triphenylphosphine)ruthenium Product distribution; Mechanism; Ambient temperature; other aldehydes; other temp.; also inthe presence of solvents;

...Expand

: 78-84-2
isobutyraldehyde

aluminium isobutylate: aluminium isobutylate

A: 97-85-8
isobutyl isobutanoate

B: 78-83-1
2-methyl-propan-1-ol

C isobutyrate of octaglycol: isobutyrate of octaglycol

...Expand

: 78-84-2
isobutyraldehyde

magnesium amalgam: magnesium amalgam

A: 97-85-8
isobutyl isobutanoate

B: 78-83-1
2-methyl-propan-1-ol

C monoisobutyrate of octaglycol: monoisobutyrate of octaglycol

D diisobutyrate of octaglycol: diisobutyrate of octaglycol

Conditions

Conditions	Yield
weitere Produkte: Oktaglykol des Oxyoctylsaeureisobutylesters; Isobutyrat des Oxyoctylsaeureisobutylesters;

...Expand

: 74-98-6
propane

CO: CO

: 97-85-8
isobutyl isobutanoate

Conditions

Conditions	Yield
With hydrogenchloride; aluminium trichloride at 80℃; under 18387.7 Torr;
With hydrogenchloride; aluminium trichloride at 80℃; under 18387.7 Torr;

: 78-83-1
2-methyl-propan-1-ol

CuO+UO3: CuO+UO3

: 97-85-8
isobutyl isobutanoate

Conditions

Conditions	Yield
at 220 - 310℃;

: 78-83-1
2-methyl-propan-1-ol

magnesium isobutylate: magnesium isobutylate

: 97-85-8
isobutyl isobutanoate

Conditions

Conditions	Yield
at 380 - 410℃;

: 78-83-1
2-methyl-propan-1-ol

thorium oxide: thorium oxide

copper: copper

: 97-85-8
isobutyl isobutanoate

Conditions

Conditions	Yield
at 250 - 300℃;

...Expand

: 78-83-1
2-methyl-propan-1-ol

: sodium perchlorate

sulfuric acid (5 percent ): sulfuric acid (5 percent )

vanadium pentoxide: vanadium pentoxide

A: 97-85-8
isobutyl isobutanoate

B: 15719-64-9, 15719-76-3, 97762-63-5
methylammonium carbonate

C: 78-84-2
isobutyraldehyde

D: 67-64-1
acetone

Conditions

Conditions	Yield
at 75 - 80℃; Produkt5:Isobuttersaeure; Produkt6:chlorierte Produkte;

...Expand

: 7647-01-0
hydrogenchloride

: 7446-70-0
aluminium trichloride

: 74-98-6
propane

carbon monoxide: carbon monoxide

A: 97-85-8
isobutyl isobutanoate

B: 79-31-2
isobutyric Acid

C 2.5-dimethyl-hexen-(4)-one-(3): 2.5-dimethyl-hexen-(4)-one-(3)

Conditions

Conditions	Yield
at 80℃; under 91938.4 Torr;
at 80℃; under 91938.4 Torr;

...Expand

: 78-83-1
2-methyl-propan-1-ol

calcium hypochlorite: calcium hypochlorite

A: 97-85-8
isobutyl isobutanoate

B: 67-66-3
chloroform

C: 64-19-7
acetic acid

D: 79-31-2
isobutyric Acid

Conditions

Conditions	Yield
beim Erwaermen;

...Expand

: 78-83-1
2-methyl-propan-1-ol

copper catalyst: copper catalyst

A: 97-85-8
isobutyl isobutanoate

B: 78-84-2
isobutyraldehyde

C: 79-31-2
isobutyric Acid

...Expand

: 78-83-1
2-methyl-propan-1-ol

CuO-Al2O3-ZnO: CuO-Al2O3-ZnO

A: 97-85-8
isobutyl isobutanoate

B: 74-98-6
propane

C: 106-97-8
n-butane

Conditions

Conditions	Yield
at 350℃; beim Leiten unter Druck;

...Expand

: 64-17-5
ethanol

: 78-83-1
2-methyl-propan-1-ol

A: 97-85-8
isobutyl isobutanoate

B: 110-19-0
2-methylpropyl acetate

Conditions

Conditions	Yield
With tetrachloromethane; bis(acetylacetonate)oxovanadium at 200℃; for 1h; Title compound not separated from byproducts;

...Expand

: 78-83-1
2-methyl-propan-1-ol

A: 97-85-8
isobutyl isobutanoate

B: 78-84-2
isobutyraldehyde

C: 513-36-0
isobutyryl chloride

Conditions

Conditions	Yield
With tetrachloromethane; bis(acetylacetonate)oxovanadium at 150℃; for 3h;	A 79 % Chromat. B 13 % Chromat. C 8 % Chromat.

...Expand

: 78-84-2
isobutyraldehyde

A: 13262-24-3
2-methyl-1,1-bis(2-methylpropoxy)propane

B: 97-85-8
isobutyl isobutanoate

C: 78-83-1
2-methyl-propan-1-ol

D: 6623-96-7
2-methyl-1-propenyl isobutyl ether

Conditions

Conditions	Yield
With 2,6-di-tert-butyl-4-methyl-phenol; [ReH4(η2-H2)(Cyttp)]OTf In tetrahydrofuran at 60℃; for 16h; Product distribution; Further Variations:; Catalysts;

...Expand

: 78-83-1
2-methyl-propan-1-ol

: 78-84-2
isobutyraldehyde

A: 97-85-8
isobutyl isobutanoate

B: 764-13-6
2,5-Dimethyl-2,4-hexadiene

C: 115-11-7
isobutene

Conditions

Conditions	Yield
niobic acid on graphite at 215 - 300℃; under 3620.13 - 4137.29 Torr; Prins Reaction;

...Expand

: 78-83-1
2-methyl-propan-1-ol

: 759-05-7
3-methyl-2-ketobutanoic acid

: 97-85-8
isobutyl isobutanoate

Conditions

Conditions	Yield
With chloramphenicol acetyltransferase; keto acid dehydrogenase complex at 30℃; Reagent/catalyst; Enzymatic reaction;

: 97-85-8
isobutyl isobutanoate

: 25015-63-8
4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane

: 94584-18-6
2-isobutoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Conditions

Conditions	Yield
With ToMMgMe at 24.84℃; for 0.5h;	99%
With C42H50Mg2N4 In neat (no solvent) at 25℃; for 1h; Glovebox; Schlenk technique; Inert atmosphere;	99 %Spectr.

: 97-85-8
isobutyl isobutanoate

: 109-70-6
1,3-chlorobromopropane

: 109232-37-3
5-chloro-2,2-dimethylpentanoic acid isobutyl ester

Conditions

Conditions	Yield
Stage #1: isobutyl isobutanoate With n-butyllithium; diisopropylamine In hexane; cyclohexane at 8℃; for 0.00222222h; Stage #2: 1.3-chlorobromopropane In hexane; cyclohexane at 7℃; for 0.00166667h; Solvent; Temperature;	94%

: 97-85-8
isobutyl isobutanoate

: 79-31-2
isobutyric Acid

Conditions

Conditions	Yield
With hydrogenchloride In acetone for 4h; Reagent/catalyst; Solvent; Reflux;	87%

: 97-85-8
isobutyl isobutanoate

: 3839-31-4
dimethyl(phenyl)silyllithium

A: 1-dimethyl(2-methylpropoxy)silyl-2-methyl-1-phenylpropan-1-ol

B: 155397-18-5
2-methyl-1,1-bispropan-1-ol

Conditions

Conditions	Yield
In tetrahydrofuran at -78℃; for 3h;	A 62% B 19%

...Expand

: 97-85-8
isobutyl isobutanoate

: 100-44-7
benzyl chloride

: 40548-66-1
2,2-dimethyl-3-phenyl-propionic acid isobutyl ester

Conditions

Conditions	Yield
(i) NaH, dioxane, (ii) (hydrolysis); Multistep reaction;

: 97-85-8
isobutyl isobutanoate

zinc oxide: zinc oxide

A: 563-80-4
3-methyl-butan-2-one

B: 78-83-1
2-methyl-propan-1-ol

C: 78-84-2
isobutyraldehyde

D: 108-10-1
4-methyl-2-pentanone

Conditions

Conditions	Yield
at 430℃;

...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 Xi Irritant
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 .

Product Name

Isobutyl isobutyrate

Synthetic route

Isobutyl isobutyrate Chemical Properties

Isobutyl isobutyrate Toxicity Data With Reference

Isobutyl isobutyrate Consensus Reports

Isobutyl isobutyrate Safety Profile

Isobutyl isobutyrate Standards and Recommendations

Isobutyl isobutyrate Specification

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