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Cas Database

Name	Isopentyl isopentanoate	EINECS	211-536-1
CAS No.	659-70-1	Density	0.87 g/cm³
PSA	26.30000	LogP	2.62180
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	N/A	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;	Article Data	46

Isopentyl isopentanoate 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;

: 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;

: 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;

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

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