Isopentyl isopentanoate supplier

Name
3-Methylbutyl 3-methylbutanoate
EINECS 211-536-1
CAS No. 659-70-1
Article Data46
CAS DataBase
Density 0.87 g/cm³
Solubility 48.1mg/L at 20℃
Melting Point -58.15°C
Formula C₁₀H₂₀O₂
Boiling Point 194 °C at 760 mmHg
Molecular Weight 172.268
Flash Point 65.2 °C
Transport Information
Appearance colorless to yellowish transparent liquid
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Isovalericacid, isopentyl ester (6CI,7CI,8CI);Isopentyl alcohol, isovalerate (8CI);3-Methylbutyl 3-methylbutanoate;3-Methylbutyl 3-methylbutyrate;3-Methylbutylisovalerate;Isoamyl 3-methylbutanoate;NSC 6565;Solusterol;iso-Amyl isovalerate;
PSA 26.30000
LogP 2.62180

Synthetic route

: 123-51-3
i-Amyl alcohol

: 659-70-1
isopentyl 3-methylbutanoate

Conditions

Conditions	Yield
With sodium bromate; hydrogen bromide In tetrachloromethane at 35 - 37℃; for 2h;	96%
With Hoveyda-Grubbs catalyst second generation; potassium hydroxide; tricyclohexylphosphine In toluene at 110℃; for 12h; Reagent/catalyst; Schlenk technique; Inert atmosphere;	90%
With pyridinium hydrobromide perbromide In water at 20℃; for 17h;	87%

: 123-51-3
i-Amyl alcohol

: 108-12-3
isopentanoyl chloride

: 659-70-1
isopentyl 3-methylbutanoate

Conditions

Conditions	Yield
With pyridine; dmap In dichloromethane at 0 - 20℃; for 2.5h;	85.5%

: 123-51-3
i-Amyl alcohol

A: 503-74-2
3-methylbutyric acid

B: 659-70-1
isopentyl 3-methylbutanoate

Conditions

Conditions	Yield
With sodium bromate; sodium hydrogensulfite for 2h; Ambient temperature;	A 5% B 76%
With iodosylbenzene; potassium bromide In water for 12h; sonication;	A 86 % Chromat. B n/a

: 507-40-4
tert-butylhypochlorite

: 123-51-3
i-Amyl alcohol

: 659-70-1
isopentyl 3-methylbutanoate

Conditions

Conditions	Yield
With pyridine; tetrachloromethane at 45℃;

: 544-01-4
isopentyl ether

: 659-70-1
isopentyl 3-methylbutanoate

Conditions

Conditions	Yield
With ozone at 0℃; Reduzieren des vom entstandenen Wasserstoffperoxyd befreiten Reaktionsgemisches mit Zinkstaub in wenig Wasser;

: 123-51-3
i-Amyl alcohol

A: 503-74-2
3-methylbutyric acid

B: 659-70-1
isopentyl 3-methylbutanoate

C: 590-86-3
isovaleraldehyde

Conditions

Conditions	Yield
bei monatelangem Stehenlassen auch in Gegenwart von Katalysatoren; Gleichgewicht; pentyl alcohol of fermentation;

...Expand

: 503-74-2
3-methylbutyric acid

: 123-51-3
i-Amyl alcohol

: 590-86-3
isovaleraldehyde

: 659-70-1
isopentyl 3-methylbutanoate

Conditions

Conditions	Yield
Gleichgewicht im System bei monatelangem Stehenlassen;

...Expand

: 25016-92-6
aluminium triisopentylate

: 590-86-3
isovaleraldehyde

: 659-70-1
isopentyl 3-methylbutanoate

: 590-86-3
isovaleraldehyde

: 659-70-1
isopentyl 3-methylbutanoate

Conditions

Conditions	Yield
With copper uranium; hydrogen at 240 - 280℃;
With Rh(PhBP3)(H)2(NCMe) In benzene-d6 at 20℃; for 0.0166667h; Tishchenko reaction; Inert atmosphere;

: 590-86-3
isovaleraldehyde

copper uranium: copper uranium

A: 503-74-2
3-methylbutyric acid

B: 659-70-1
isopentyl 3-methylbutanoate

Conditions

Conditions	Yield
at 240℃;
at 270℃; in Gegenwart von Wasserstoff erfolgt starke Zunahme der Esterbildung;

...Expand

: 25016-92-6
aluminium triisopentylate

: 590-86-3
isovaleraldehyde

A: 123-51-3
i-Amyl alcohol

B: 659-70-1
isopentyl 3-methylbutanoate

C oxydecyloic acid isopentyl ester: oxydecyloic acid isopentyl ester

...Expand

: 503-74-2
3-methylbutyric acid

: 123-51-3
i-Amyl alcohol

: 590-86-3
isovaleraldehyde

catalysts: catalysts

: 659-70-1
isopentyl 3-methylbutanoate

...Expand

: 7726-95-6
bromine

: 110-46-3
isopentyl nitrite

A: 659-70-1
isopentyl 3-methylbutanoate

B: 107-82-4
i-pentyl bromide

Conditions

Conditions	Yield
anschliessenden Erwaermen;

...Expand

: 110-46-3
isopentyl nitrite

ZnCl2: ZnCl2

A: 659-70-1
isopentyl 3-methylbutanoate

B: 590-86-3
isovaleraldehyde

C nitrogen oxides: nitrogen oxides

D nitrogen: nitrogen

...Expand

: 7664-93-9
sulfuric acid

: 7732-18-5
water

: 110-46-3
isopentyl nitrite

A: 503-74-2
3-methylbutyric acid

B: 659-70-1
isopentyl 3-methylbutanoate

C SO2: SO2

D NO: NO

Conditions

Conditions	Yield
at 100℃;

...Expand

leucic acid: leucic acid

: 659-70-1
isopentyl 3-methylbutanoate

Conditions

Conditions	Yield
With sulfuric acid at 38.5℃; bei der elektrolytischen Oxydation an einer Bleidioxyd-Anode;

: 64-17-5
ethanol

: 123-51-3
i-Amyl alcohol

copper (II)-oxide: copper (II)-oxide

uranium (VI)-oxide: uranium (VI)-oxide

A: 108-64-5
Ethyl isovalerate

B: 123-92-2
3-methyl-1-butyl acetate

C: 659-70-1
isopentyl 3-methylbutanoate

D: 141-78-6
ethyl acetate

Conditions

Conditions	Yield
at 270℃; pentyl alcohol of fermentation;

...Expand

: 123-51-3
i-Amyl alcohol

calcium chloride: calcium chloride

A: 659-70-1
isopentyl 3-methylbutanoate

B: 590-86-3
isovaleraldehyde

...Expand

: 123-51-3
i-Amyl alcohol

copper cerium: copper cerium

A: 503-74-2
3-methylbutyric acid

B: 659-70-1
isopentyl 3-methylbutanoate

C: 590-86-3
isovaleraldehyde

Conditions

Conditions	Yield
pentyl alcohol of fermentation;

...Expand

: 123-51-3
i-Amyl alcohol

copper uranium: copper uranium

A: 503-74-2
3-methylbutyric acid

B: 659-70-1
isopentyl 3-methylbutanoate

C: 590-86-3
isovaleraldehyde

Conditions

Conditions	Yield
pentyl alcohol of fermentation;

...Expand

: 123-51-3
i-Amyl alcohol

copper-zirconium: copper-zirconium

A: 503-74-2
3-methylbutyric acid

B: 659-70-1
isopentyl 3-methylbutanoate

C: 590-86-3
isovaleraldehyde

Conditions

Conditions	Yield
pentyl alcohol of fermentation;

...Expand

: 123-51-3
i-Amyl alcohol

copper: copper

A: 503-74-2
3-methylbutyric acid

B: 659-70-1
isopentyl 3-methylbutanoate

C: 590-86-3
isovaleraldehyde

Conditions

Conditions	Yield
at 230℃; in je nach der Herstellung des Katalysators wechselden Mengen;
at 330℃; in je nach der Herstellung des Katalysators wechselden Mengen;
pentyl alcohol of fermentation;

...Expand

: 123-51-3
i-Amyl alcohol

: 7664-93-9
sulfuric acid

potassium bi chromate: potassium bi chromate

A: 503-74-2
3-methylbutyric acid

B: 659-70-1
isopentyl 3-methylbutanoate

C: 590-86-3
isovaleraldehyde

...Expand

: 1468-39-9
Isovaleric anhydride

hydrogen: hydrogen

nickel: nickel

A: 503-74-2
3-methylbutyric acid

B: 123-51-3
i-Amyl alcohol

C: 659-70-1
isopentyl 3-methylbutanoate

D: 590-86-3
isovaleraldehyde

Conditions

Conditions	Yield
at 180℃;

...Expand

: 544-01-4
isopentyl ether

: 10028-15-6
ozone

oxygen: oxygen

A: 110-45-2
isopentyl formate

B: 659-70-1
isopentyl 3-methylbutanoate

C: 590-86-3
isovaleraldehyde

Conditions

Conditions	Yield
at 0℃; nach der Reduktion des Reaktionsprodukts mit Zinkstaub in Wasser;

...Expand

: 123-51-3
i-Amyl alcohol

: sodium perchlorate

vanadium pentoxide: vanadium pentoxide

A: 503-74-2
3-methylbutyric acid

B: 659-70-1
isopentyl 3-methylbutanoate

C: 67-64-1
acetone

D: 590-86-3
isovaleraldehyde

Conditions

Conditions	Yield
in schwach schefelsaurer Loesung;

...Expand

: 503-74-2
3-methylbutyric acid

A: 659-70-1
isopentyl 3-methylbutanoate

B isopentyl alcohol and isovaleraldehyde: isopentyl alcohol and isovaleraldehyde

Conditions

Conditions	Yield
With copper-chromium oxide catalysts; hydrogen at 350 - 360℃;

: 123-51-3
i-Amyl alcohol

A: 659-70-1
isopentyl 3-methylbutanoate

B isovaleric acid and isovaleraldehyde: isovaleric acid and isovaleraldehyde

Conditions

Conditions	Yield
With copper
With copper cerium
With copper-zirconium catalysts

: 10303-64-7
2-hydroxy-4-methylpentanoic acid

: 7664-93-9
sulfuric acid

A: 503-74-2
3-methylbutyric acid

B: 123-51-3
i-Amyl alcohol

C: 659-70-1
isopentyl 3-methylbutanoate

D isovaleryl-leucic acid: isovaleryl-leucic acid

Conditions

Conditions	Yield
at 38.5℃; elektrolytischen Oxydation an einer Bleidioxydanode;

...Expand

: 659-70-1
isopentyl 3-methylbutanoate

: 104-84-7
para-methylbenzylamine

: C13H19NO

Conditions

Conditions	Yield
With C31H40MnN2O3P*C6H14O; potassium tert-butylate In toluene; 1,3,5-trimethyl-benzene at 110℃; for 48h; Schlenk technique;	85%

: 659-70-1
isopentyl 3-methylbutanoate

: 107-82-4
i-pentyl bromide

Conditions

Conditions	Yield
With phosphorus; bromine

: 659-70-1
isopentyl 3-methylbutanoate

A: 503-74-2
3-methylbutyric acid

B: 117885-09-3
isopentyl-phenyl selenide

Conditions

Conditions	Yield
With Benzeneselenol; sodium hydride 1.) THF, 2.) HMPA, 12 h, reflux; Yield given. Multistep reaction. Yields of byproduct given;

: 659-70-1
isopentyl 3-methylbutanoate

: 645-96-5
Benzeneselenol

A: 503-74-2
3-methylbutyric acid

B: 117885-09-3
isopentyl-phenyl selenide

Conditions

Conditions	Yield
With sodium hydride 1.) THF, 2.) HMPA, 12 h, reflux; Yield given. Multistep reaction. Yields of byproduct given;

...Expand

: 659-70-1
isopentyl 3-methylbutanoate

: 75-04-7
ethylamine

aluminium oxide: aluminium oxide

A: 513-35-9
2-methyl-but-2-ene

B: 74-85-1
ethene

C: 625-28-5
Isovaleronitrile

D: 590-86-3
isovaleraldehyde

Conditions

Conditions	Yield
at 490 - 500℃;

...Expand

Isopentyl isopentanoate Chemical Properties

Detail of ISOVALERIC ACID, ISOPENTYL ESTER (659-70-1).
Molecular Structure:

Name:ISOVALERIC ACID, ISOPENTYL ESTER
CAS Number:659-70-1
Molecular Formula:C₁₀H₂₀O₂
Molecular Weight:172.30
EINECS:211-536-1
Density:0.854 g/mL at 25^°C(lit.)
Boiling Point:192-193^°C
Flash Point:152^°F
Appearance:colorless to yellowish transparent liquid
FEMA:2085
refractive index:n20/D 1.412(lit.)
Merck:5121
NIST Chemistry Reference:659-70-1(NIST)
EPA Substance Registry System:659-70-1(EPA Substance)
Synonyms of ISOVALERIC ACID, ISOPENTYL ESTER (659-70-1):(3-methyl-1-butyl)3-methylbutanoate;3-methyl-butanoicaci3-methylbutylester;3-methyl-butanoicacid3-methyl-butylester;3-methylbutanoicacid3-methylbutylester;Apple oil;Appleoil;Butanoicacid,3-methyl-,3-methylbutylester;Isoamyl valerianate

Isopentyl isopentanoate Uses

ISOVALERIC ACID, ISOPENTYL ESTER (659-70-1) can be used for the preparation of food, daily flavor.And it is also be used as modifiers for the hawthorn flowers, apple flowers and other essences and used as the tobacco flavor.

Isopentyl isopentanoate Production

ISOVALERIC ACID, ISOPENTYL ESTER (659-70-1) has the production.
Use the separation of fusel oil obtained from isoamyl alcohol to isoamyl alcohol to refined through two oxidation derived from isovaleric formed in the presence of sulfuric acid esterification. By iso-amyl alcohol and isoamyl aldehyde vapor (240 ~ 280 ℃) in the presence of hydrogen through the copper-uranium catalysts derived column.

Isopentyl isopentanoate Toxicity Data With Reference

1.		skn-rbt 500 mg/24H MOD		FCTXAV Food and Cosmetics Toxicology. 16 (1978),789.
2.		orl-rbt LD50:13,956 mg/kg		IMSUAI Industrial Medicine and Surgery. 41 (1972),31.

Isopentyl isopentanoate Consensus Reports

Reported in EPA TSCA Inventory.

Isopentyl isopentanoate Safety Profile

Mildly toxic by ingestion. A skin irritant. Combustible liquid. When heated to decomposition it emits acrid smoke and fumes. See also ESTERS.
Safety Information of ISOVALERIC ACID, ISOPENTYL ESTER (659-70-1).
Hazard Codes:Xi
Risk Statements:36/37/38
Safety Statements:26-36/37/39
WGK Germany:2
RTECS:NY1508000

Product Name

3-Methylbutyl 3-methylbutanoate

Synthetic route

Isopentyl isopentanoate Chemical Properties

Isopentyl isopentanoate Uses

Isopentyl isopentanoate Production

Isopentyl isopentanoate Toxicity Data With Reference

Isopentyl isopentanoate Consensus Reports

Isopentyl isopentanoate Safety Profile

Related Products

Hot Products