Isoamyl acetate supplier | CasNO.123-92-2

Name
Isopentyl acetate
EINECS 204-662-3
CAS No. 123-92-2
Article Data124
CAS DataBase
Density 0.879 g/cm³
Solubility Slightly soluble in water: 0.20 g/100 mL
Melting Point -78 °C
Formula C₇H₁₄O₂
Boiling Point 142.1 °C at 760 mmHg
Molecular Weight 130.187
Flash Point 25 °C
Transport Information UN 1104 3/PG 3
Appearance colourless liquid with a smell of bananas
Safety 23-25-2-36/37/39-26-16
Risk Codes 10-66-36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 1-Butanol,3-methyl-, acetate (9CI);Acetic acid, isoamyl ester (3CI);Isopentyl alcohol,acetate (6CI,8CI);3-Methyl-1-butanol acetate;3-Methylbutyl ethanoate;Acetic acid 3-methyl-1-butylester;Acetic acid 3-methylbutyl ester;Acetic acid isopentyl ester;Bananaoil;Isoamyl alcohol acetate;Isoamyl ethanoate;Isopentyl acetate;Isopentyl ethanoate;NSC 9260;Pear oil;i-Amyl acetate;iso-Amyl acetate;iso-Pentyl acetate;
PSA 26.30000
LogP 1.59560

Synthetic route

: 123-51-3
i-Amyl alcohol

: 64-19-7
acetic acid

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

Conditions

Conditions	Yield
copper methanesulfonate In cyclohexane at 85 - 90℃; for 2.5h;	99%
With Candida antarctica lipase B at 50℃; for 4h; Molecular sieve; Ionic liquid; Green chemistry; Enzymatic reaction;	98.1%
With H+ Amberlyst 15 at 120℃; for 1h;	97%

: 108-05-4
vinyl acetate

: 123-51-3
i-Amyl alcohol

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

Conditions

Conditions	Yield
With pseudomonas fuorescens lipase immobilized on multiwall carbon nano-tubes at 50℃; for 4h; Green chemistry;	99%
With Rasta resin-(1,5,7-triazabicyclo[4.4.0]dec-5-ene)[RR-TBD] In tetrahydrofuran at 20 - 60℃;	91%
With steapsin lipase In hexane at 55℃; for 24h; Enzymatic reaction;	99 %Chromat.
With candida rugosa lipase immobilized on nanostructured tin dioxide In decane at 50℃; for 72h; Kinetics; Temperature;
With H-ZSM-5 zeolite: In toluene at 20 - 90℃; for 3h; Catalytic behavior;

: 123-51-3
i-Amyl alcohol

: 108-24-7
acetic anhydride

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

Conditions

Conditions	Yield
cerium triflate In acetonitrile at 20℃; for 0.5h;	98%
With iron zirconium phosphate In neat (no solvent) at 40℃; for 0.166667h; Green chemistry;	95%
With Cu(2+)Zr(4+)2PO4(3-) = CuZr(PO4)2 at 60℃; for 0.333333h;	95%

: 123-51-3
i-Amyl alcohol

: 631-61-8
ammonium acetate

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

Conditions

Conditions	Yield
With lipolase In carbon dioxide at 40℃; under 150012 Torr; Rate constant; Product distribution; other enzyme (Novozym); lipase catalysed esterification of isoamyl alcohol by ammonium acetate in supercritical CO2 and by acetic acid in hexane; effect of reagent concentrations, temperature and pressure on product yield;	96%
With lipolase In carbon dioxide at 40℃; under 150012 Torr;	96%

: 123-51-3
i-Amyl alcohol

: 141-78-6
ethyl acetate

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

Conditions

Conditions	Yield
for 3h; Heating;	85%
With candida rugosa lipase immobilized on nanostructured tin dioxide In decane at 50℃; for 72h;
With recombinant acyltransferase from Mycobacterium smegmatis In aq. phosphate buffer at 25℃; for 0.5h; pH=8; Concentration; Green chemistry; Enzymatic reaction;
With Octanoic acid; dihydrogen peroxide at 60℃; for 24h; Time;

: 123-51-3
i-Amyl alcohol

: 75-36-5
acetyl chloride

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

Conditions

Conditions	Yield
With zinc(II) chloride at 30℃; for 0.916667h; Neat (no solvent);	51%
With diethyl ether; magnesium
With sodium hydride 1.) 2 h, reflux, 2.) 1 h, reflux; Multistep reaction;
With coal fly ash supported phosphomolybdic acid at 120℃; Temperature; Microwave irradiation; Green chemistry;

: 60-35-5
acetamide

: 123-51-3
i-Amyl alcohol

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

Conditions

Conditions	Yield
With zinc(II) chloride

: 463-51-4
Ketene

: 123-51-3
i-Amyl alcohol

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

Conditions

Conditions	Yield
With sulfuric acid
With boron trifluoride

: 60-29-7
diethyl ether

: 79-20-9
acetic acid methyl ester

: 4548-78-1
(3-methylbutyl)magnesium bromide

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

...Expand

: 506-96-7
Acetyl bromide

: 628-04-6
1-ethoxy-3-methyl-butane

A: 74-96-4
ethyl bromide

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

C: 141-78-6
ethyl acetate

D: 107-82-4
i-pentyl bromide

Conditions

Conditions	Yield
at 200 - 210℃;

...Expand

: 544-01-4
isopentyl ether

: 507-02-8
acetyl iodide

A: 541-28-6
isopentyl iodide

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

Conditions

Conditions	Yield
at 25℃; unter Lichtausschluss;

...Expand

: 64-17-5
ethanol

: 123-51-3
i-Amyl alcohol

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

Conditions

Conditions	Yield
With silver containing copper MnO-catalyst at 270 - 280℃;
With uranium(VI) trioxide; copper(II) oxide at 270℃;

: 123-51-3
i-Amyl alcohol

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

Conditions

Conditions	Yield
With acetylcoenzyme A at 25℃; for 1h; Product distribution; brewers' yeast (Saccharomyces uvarum), also further yeasts or Hansenula anomala, pH 7.5;
Veresterung; das Produkt enthaelt in der Hauptsache Isoamylacetat und aktive Amylacetate, neben geringen Mengen von Acetaten einiger Alkohole mit 6 und 7 Kohlenstoffatomen und unbekannten hochsiedenden Verbindungen;

: 107-84-6
1-chloro-3-methylbutane

: 127-08-2
potassium acetate

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

Conditions

Conditions	Yield
tetraethylammonium chloride In acetonitrile at 60℃; Rate constant;
In N,N-dimethyl-formamide; toluene at 60℃; Rate constant; Thermodynamic data; Ea; ΔH333, ΔS333;
With acetic acid

: 39782-38-2
3-methyl-1-vinyloxybutane

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

B: 100386-52-5
chloro-acetaldehyde diisopentylacetal

Conditions

Conditions	Yield
With water; chlorine

: 17458-90-1
3-methylbuta-1,2-dien-1-yl acetate

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

Conditions

Conditions	Yield
Hydrogenation;

: carbonic acid isopentyl ester-trichloromethyl ester

: 127-09-3
sodium acetate

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

B: 108-24-7
acetic anhydride

...Expand

: 123-51-3
i-Amyl alcohol

: 75-07-0
acetaldehyde

: 25016-92-6
aluminium triisopentylate

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

...Expand

: 123-51-3
i-Amyl alcohol

: 75-07-0
acetaldehyde

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

Conditions

Conditions	Yield
With potassium permanganate; oxygen unter Druck;
With sulfuric acid; oxygen unter Druck;

: 555-75-9
aluminum ethoxide

: 75-07-0
acetaldehyde

: 590-86-3
isovaleraldehyde

A: 108-64-5
Ethyl isovalerate

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

...Expand

: 75-07-0
acetaldehyde

: 590-86-3
isovaleraldehyde

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

Conditions

Conditions	Yield
With aluminum ethoxide

: 36595-99-0
benzenesulfonic acid isopentyl ester

: 64-19-7
acetic acid

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

Conditions

Conditions	Yield
With Petroleum ether

: 24423-68-5
diisoamyl mercury

: 64-19-7
acetic acid

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

: 4548-78-1
(3-methylbutyl)magnesium bromide

: 141-78-6
ethyl acetate

A: 64-17-5
ethanol

B: 64029-94-3
methyl-diisopentyl-carbinol

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

...Expand

: 544-01-4
isopentyl ether

: 5435-44-9, 22243-66-9
(E)-3-Ureido-but-2-enoic acid ethyl ester

: 75-36-5
acetyl chloride

A: 107-84-6
1-chloro-3-methylbutane

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

C: 563-45-1
3-Methyl-1-butene

...Expand

: 544-01-4
isopentyl ether

: 75-36-5
acetyl chloride

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

Conditions

Conditions	Yield
With zinc(II) chloride bei Siedetemperatur;

: orthoacetic acid diethyl ester-isopentyl ester

: 108-95-2
phenol

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

B: 5032-03-1
(3-methyl-butyl)-phenol

C: 141-78-6
ethyl acetate

D: 103-73-1
Phenetole

Conditions

Conditions	Yield
at 200℃;

...Expand

: 123-51-3
i-Amyl alcohol

: 7664-93-9
sulfuric acid

: 75-07-0
acetaldehyde

oxygen: oxygen

KMnO4: KMnO4

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

Conditions

Conditions	Yield
unter Druck;

...Expand

: 123-51-3
i-Amyl alcohol

: 141-78-6
ethyl acetate

sodium: sodium

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

...Expand

: 60-35-5
acetamide

: 123-51-3
i-Amyl alcohol

ZnCl2: ZnCl2

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

Conditions

Conditions	Yield
analog entsteht mit Aethylenglykol dessen Monoacetat;

...Expand

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

: 2269-22-9
aluminum tri-sec-butoxide

: 25016-92-6
aluminium triisopentylate

Conditions

Conditions	Yield
In neat (no solvent) byproducts: sec-Bu-OAc; N2 atmosphere; exchange reaction (111°C); distn. of butyl ester;	90%

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

: C14H22O2Si

: C16H24O3Si

Conditions

Conditions	Yield
With lipase PS IM Amano; triethylamine at 20℃;	89%

: 10026-04-7, 53609-55-5
tetrachlorosilane

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

: 4607-64-1
tetrakis-(3-methyl-butoxy)-silane

Conditions

Conditions	Yield
	88%
	88%

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

: 618-36-0
rac-methylbenzylamine

: 36065-27-7
N-α-phenylethylacetamide

Conditions

Conditions	Yield
With hydrogen; sodium carbonate; lipase B from Candida antarctica In toluene at 60℃; under 760.051 Torr; for 24h; Sealed tube; Enzymatic reaction;	82%

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

: 120-92-3
cyclopentanone

: 933-06-2
1-acetoxycyclopentene

Conditions

Conditions	Yield
With sulfuric acid at 100℃; for 2.5h; Inert atmosphere;	73%

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

: Acetic acid 3-fluoro-3-methyl-butyl ester

Conditions

Conditions	Yield
With fluorine In chloroform; trichlorofluoromethane at -75℃;	70%

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

: 5205-01-6
3-hydroxy-3-methylbutyl acetate

Conditions

Conditions	Yield
With 1-ethoxy-4-nitropyridinium tetrafluoroborate In acetone for 5h; Irradiation;	67%
With N-hydroxyphthalimide; nitromethane; iodic acid In water at 80℃; for 12h; Inert atmosphere; Sealed tube;	44%
With 4-nitroperbenzoic acid Rate constant; velocity constants relativ to 11 (OOCCH3=H);

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

: 2446-83-5
diisopropyl (E)-azodicarboxylate

: diisopropyl 1-(4-acetoxy-2-methylbutan-2-yl)hydrazine-1,2-dicarboxylate

Conditions

Conditions	Yield
With 2,4,6-triphenylpyrylium tetrafluoroborate; 1,2-dibromomethane at 50℃; for 24h; Irradiation;	67%

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

: 42070-98-4
1-(p-tolyl)ethylamine

: 92520-13-3
N-(1-(4-methylphenyl)ethyl)acetamide

Conditions

Conditions	Yield
With hydrogen; sodium carbonate; lipase B from Candida antarctica In toluene at 100℃; under 760.051 Torr; for 24h; Temperature; Sealed tube; Enzymatic reaction;	66%

: 524-38-9
N-hydroxyphthalimide

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

: 3-acetamido-3-methylbutyl acetate

Conditions

Conditions	Yield
With iodic acid In acetonitrile at 80℃; for 24h; Inert atmosphere; Sealed tube;	49%

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

: 563-45-1
3-Methyl-1-butene

Conditions

Conditions	Yield
at 750℃; under 0.007 Torr;	15%
at 500℃;
at 600℃;
at 700℃; im Stickstoffstrom an Glaswolle;
at 500℃; Pyrolysis;

: 119-61-9
benzophenone

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

: 3-hydroxy-3,3-diphenyl-propionic acid isopentyl ester

Conditions

Conditions	Yield
With bromomagnesium diethylamide

: 681-84-5
tetramethylorthosilicate

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

: 4607-64-1
tetrakis-(3-methyl-butoxy)-silane

Conditions

Conditions	Yield
With hydrogenchloride

: 64-17-5
ethanol

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

: 141-78-6
ethyl acetate

Conditions

Conditions	Yield
at 240℃;

: 36794-64-6
2,3,3-trimethylbutan-1-ol

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

: 102439-06-5
acetic acid-(2,3,3-trimethyl-butyl ester)

Conditions

Conditions	Yield
With sulfuric acid

Isoamyl acetate Consensus Reports

Reported in EPA TSCA Inventory.

Isoamyl acetate Standards and Recommendations

OSHA PEL: TWA 100 ppm
ACGIH TLV: TWA 150 ppm
DFG MAK: 50 ppm

Isoamyl acetate Analytical Methods

For occupational chemical analysis use NIOSH: Esters I, 1450.

Isoamyl acetate Specification

The Isoamyl acetate, with the CAS registry number 123-92-2,is also known as Albichthol; Albichtol; Albikhtol; Ammonium bithiolicum. It belongs to the product categories of Analytical Chemistry;Solvents for HPLC & Spectrophotometry. Its EINECS number is 204-662-3. This chemical's molecular formula is C₇H₁₄O₂ and molecular weight is 130.18. What's more,Its systematic name is Isoamyl acetate. It is a Oily liquid which is highly flammable and insoluble in water.It is also used to test the effectiveness of respirators or gas masks because it has a strong smell which is generally not experienced as unpleasant and that can be detected at low concentrations, and has low toxicity.

Physical properties about Isoamyl acetate are:
(1)ACD/LogP: 2.158; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.16; (5)ACD/BCF (pH 5.5): 25.70; (6)ACD/BCF (pH 7.4): 25.70; (7)ACD/KOC (pH 5.5): 355.50; (8)ACD/KOC (pH 7.4): 355.50; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.404; (13)Molar Refractivity: 36.212 cm3; (14)Molar Volume: 147.942 cm3; (15)Surface Tension: 25.5960006713867 dyne/cm; (16)Density: 0.88 g/cm3; (17)Flash Point: 25 °C; (18)Enthalpy of Vaporization: 37.926 kJ/mol; (19)Boiling Point: 142.099 °C at 760 mmHg; (20)Vapour Pressure: 5.67799997329712 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(OCCC(C)C)C;
(2)Std. InChI:InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3;
(3)Std. InChIKey:MLFHJEHSLIIPHL-UHFFFAOYSA-N.

Production of Isoamyl acetate:
Isoamyl acetate (CAS NO.123-92-2) can be prepared in the laboratory by the acid catalyzed Fischer esterification reaction between isoamyl alcohol and glacial acetic acid as shown in the reaction equation below. Typically, concentrated sulfuric acid is used as the catalyst. The reactants are refluxed in order to promote the reaction, the acid is neutralized and extracted, and the product is dried, then distilled.

Safety Information of Isoamyl acetate:
The Isoamyl acetate is irritating to eyes, respiratory system and skin.Repeated exposure may cause skin dryness or cracking. So it should Keep out of the reach of children.And it is highly flammable, so it should be keep away from sources of ignition - No smoking .When you use it ,wear suitable protective clothing, gloves and eye/face protection,and do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) ,and avoid contact with eyes.In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

The toxicity data of Isoamyl acetate are as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LCLo	inhalation	35gm/m3 (35000mg/m3)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: FOOD INTAKE (ANIMAL) KIDNEY, URETER, AND BLADDER: PROTEINURIS	Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 5, Pg. 1, 1933.
guinea pig	LDLo	subcutaneous	5gm/kg (5000mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: GENERAL ANESTHETIC	Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 5, Pg. 1, 1933.
rabbit	LD50	oral	7422mg/kg (7422mg/kg)		Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		National Technical Information Service. Vol. OTS0573010,
rat	LD50	oral	16600mg/kg (16600mg/kg)		Yakkyoku. Pharmacy. Vol. 32, Pg. 1241, 1981.

Product Name

Isopentyl acetate

Synthetic route

Isoamyl acetate Consensus Reports

Isoamyl acetate Standards and Recommendations

Isoamyl acetate Analytical Methods

Isoamyl acetate Specification

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