CAS No.97-85-8,Isobutyl isobutyrate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	97-85-8
Name:	Isobutyl isobutyrate
Article Data:	52

Formula:	C₈H₁₆O₂
Molecular Weight:	144.214
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;
EINECS:	202-612-5
Density:	0.874 g/cm³
Melting Point:	-81 °C(lit.)
Boiling Point:	144.4 °C at 760 mmHg
Flash Point:	34.7 °C
Solubility:	Soluble in water (1 g/L at 20oc).
Appearance:	colorless liquid
Hazard Symbols:	Xi
Risk Codes:	10-36/37/38
Safety:	16-26-36
Transport Information:	UN 2528 3/PG 3
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

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Chemistry

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

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.

Consensus Reports

Reported in EPA TSCA Inventory.

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

Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid

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 .