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142-92-7

Basic Information
CAS No.: 142-92-7
Name: Aceticacid, hexyl ester
Molecular Structure:
Molecular Structure of 142-92-7 (Aceticacid, hexyl ester)
Formula: C8H16O2
Molecular Weight: 144.2
Synonyms: Hexylalcohol, acetate (6CI);1-Hexyl acetate;Exceed 600;Hexylethanoate;NSC 7323;n-Hexyl acetate;n-Hexyl ethanoate;
EINECS: 205-572-7
Density: 0.878 g/cm3
Melting Point: -80 °C
Boiling Point: 171.5 °C at 760 mmHg
Flash Point: 37.2 °C
Solubility: immiscible
Appearance: colorless liquid
Hazard Symbols: R10:;
Risk Codes: 10
Safety: 16
Transport Information: UN 3272 3/PG 3
PSA: 26.30000
LogP: 2.12980
Synthetic route
108-05-4

vinyl acetate

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With dilithium tetra(tert-butyl)zincate In toluene at 0℃; for 1h; Inert atmosphere;100%
With pseudomonas fuorescens lipase immobilized on multiwall carbon nano-tubes at 50℃; for 5h; Green chemistry;99%
With sulfuric acid beim Erhitzen;
With aluminium trichloride at 105℃;
In diethyl ether at 35℃; Candida cylindracea lipase;
108-24-7

acetic anhydride

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With sodium hydroxide for 0.0194444h; microwave irradiation;99%
With H3[P(Mo3O10)4]*nH2O at 20℃; for 0.1h;97%
With zirconium phosphate In neat (no solvent) at 60℃; for 0.5h; Green chemistry;96%
64-19-7

acetic acid

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With sulfuric acid In neat (no solvent) at 20℃; under 760.051 Torr; for 0.0333333h; Flow reactor;98%
With tungstophosphoric acid-modified zirconia In toluene at 110℃; for 14h;95%
With Rhizomucor miehei lipase In n-heptane at 40℃; for 24h; Enzymatic reaction;94.8%
141-78-6

ethyl acetate

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With hexan-1-amine; C12F18O13Zn4 for 1h; Reflux; Inert atmosphere; chemoselective reaction;97%
With aluminum oxide; monoaluminum phosphate at 25℃; for 24h;85%
phosphomolybdic acid hydrate at 65 - 70℃; for 2h;80%
With recombinant acyltransferase from Mycobacterium smegmatis In aq. phosphate buffer at 25℃; for 0.5h; pH=8; Concentration; Green chemistry; Enzymatic reaction;
75-36-5

acetyl chloride

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
bismuth(III) oxychloride at 20℃; for 0.00833333h;97%
zirconium(IV) oxychloride at 20℃; for 0.00833333h;96%
In dichloromethane 1.) 0 deg C, 2.) room temperature, 1 h;93%
at 20℃; for 0.333333h; Rate constant; Kinetics; var. times, and temp.;
69775-79-7

tert-butyl 1-hexyl ether

64-19-7

acetic acid

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With perchloric acid for 3h; Ambient temperature;95%
557-20-0

diethylzinc

108-24-7

acetic anhydride

66-25-1

hexanal

A

116836-35-2

acetic acid 3-octyl ester

B

142-92-7

1-hexyl acetate

C

50498-93-6

(R)-(+)-1-ethylhexyl acetate

Conditions
ConditionsYield
Stage #1: diethylzinc; hexanal With (1R,2S)-(+)-1-cyclohexyl-2-phenyl-2-(N-morpholino)ethanol In hexane; toluene at 0℃; for 3h;
Stage #2: acetic anhydride In hexane; toluene
A n/a
B n/a
C 95%
Stage #1: diethylzinc; hexanal With (1R,2S)-(+)-1-cyclohexyl-2-phenyl-2-(N-morpholino)ethanol In hexane; toluene at 0℃; for 3h;
Stage #2: acetic anhydride In hexane; toluene Title compound not separated from byproducts;
123-54-6

acetylacetone

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With iron(III) chloride; ammonium persulfate In tetrachloromethane; 1,2-dichloro-ethane at 120℃; for 15h;95%
7204-64-0

tributylammonium acetate

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
sulfuric acid under 630 Torr; Heating / reflux;93.6%
under 630 Torr; Heating / reflux;82.7%
64-19-7

acetic acid

1-Hexyloxymethyl-4-methoxy-benzene

A

142-92-7

1-hexyl acetate

B

104-21-2

p-methoxybenzyl acetate

Conditions
ConditionsYield
at 90℃; for 24h;A 93%
B n/a
111-25-1

1-bromo-hexane

127-09-3

sodium acetate

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With polyethylene glycol 400 at 65 - 70℃; for 4h;92%
tetrabutyl phosphonium bromide at 150℃; under 20 Torr; g.l.p.t.c.;83%
122-79-2

Phenyl acetate

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With 2Zn(2+)*C20H14N4*4C2H3O2(1-)*1.5CH4O In neat (no solvent) at 50℃; for 18h;92%
With C21H31N2O12Zn2(1+)*2H2O*C2H3O2(1-) at 50℃; for 20h; Reagent/catalyst; Sealed tube;80 %Chromat.
112-58-3

dihexyl ether

108-24-7

acetic anhydride

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
FeCl3-Montmorillonite K-10 at 70℃; for 22h;90%
111-13-7

hexyl-methyl-ketone

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With oxone; silica gel In dichloromethane at 20℃; for 1.5h; Baeyer-Villiger oxidation;87%
With D-(+)-glucose In aq. buffer at 15℃; for 24h;78.3%
With bis-trimethylsilanyl peroxide; tin(IV) chloride In dichloromethane at 25℃; for 11h;69%
581-55-5

benzylidene 1,1-diacetate

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With C. antarctica B immobilized lipase In toluene at 60℃; for 4h; Enzymatic reaction;87%
463-51-4

Ketene

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With magnesium oxide for 1h; Ambient temperature;86%
With boron trifluoride
111-25-1

1-bromo-hexane

127-08-2

potassium acetate

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With aluminum oxide 1.) water, 2.) 85 deg C, 20 h;85%
1445-45-0

Trimethyl orthoacetate

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With chloro-trimethyl-silane In dichloromethane at 20℃; for 5h;83%
127-08-2

potassium acetate

perchlorate de n-hexyldiphenylsulfonium

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
In dichloromethane; water at 60℃; for 6.5h;80%
In dichloromethane; water at 60℃; for 6.5h; Product distribution; other alkylating agents, other reaction conditions;80%
1927-63-5

2-hexyloxy-tetrahydro-pyran

141-78-6

ethyl acetate

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With indium (III) iodide for 14h; Heating;78%
1927-63-5

2-hexyloxy-tetrahydro-pyran

75-36-5

acetyl chloride

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With montmorillonite K-10 In chloroform at 20℃; for 0.5h;77%
With zinc In Petroleum ether at 28℃; for 2h;75%
1188-92-7

Trihexylboran; Tri-n-hexylbor

546-67-8

lead(IV) tetraacetate

693-02-7

hex-1-yne

A

19780-12-2

5-dodecyne

B

142-92-7

1-hexyl acetate

C

74879-47-3

Z-5-acetoxy-5-dodecene

Conditions
ConditionsYield
In hexane at 60℃; for 36h;A 45%
B 8%
C 67%
1670-46-8

2-acetylcyclopentanaone

111-27-3

hexan-1-ol

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With iron(III) chloride; ammonium persulfate In tetrachloromethane; 1,2-dichloro-ethane at 120℃; for 15h;64%
4747-07-3

hexyl methyl ether

108-24-7

acetic anhydride

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
FeCl3-Montmorillonite K-10 at 70℃; for 26h;63%
1188-92-7

Trihexylboran; Tri-n-hexylbor

693-02-7

hex-1-yne

A

19780-12-2

5-dodecyne

B

142-92-7

1-hexyl acetate

C

74879-47-3

Z-5-acetoxy-5-dodecene

Conditions
ConditionsYield
With lead(IV) acetate In hexane at 60℃; for 36h;A 56%
B n/a
C 22%
1188-92-7

Trihexylboran; Tri-n-hexylbor

546-67-8

lead(IV) tetraacetate

536-74-3

phenylacetylene

A

142-92-7

1-hexyl acetate

B

16967-02-5

1-phenyl-1-octyne

C

74879-49-5

(Z)-1-phenyloct-1-en-1-yl acetate

Conditions
ConditionsYield
In hexane at 60℃; for 36h;A n/a
B 42%
C 53%
1188-92-7

Trihexylboran; Tri-n-hexylbor

536-74-3

phenylacetylene

A

142-92-7

1-hexyl acetate

B

16967-02-5

1-phenyl-1-octyne

C

74879-49-5

(Z)-1-phenyloct-1-en-1-yl acetate

Conditions
ConditionsYield
With lead(IV) acetate In hexane at 60℃; for 36h;A n/a
B 47%
C 13%

(E)-1,3-diethyl-2-(hexyltriaz-2-en-1-ylidene)-2,3-dihydro-1H-imidazole

64-19-7

acetic acid

A

142-92-7

1-hexyl acetate

B

C7H13N3

Conditions
ConditionsYield
In dichloromethane at 20℃; for 4h; Inert atmosphere;A 46%
B n/a

A

110-43-0

n-pentyl methyl ketone

B

106-70-7

methyl hexanoate

C

142-92-7

1-hexyl acetate

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In 1,2-dichloro-ethane at 60℃; for 20h;A 45.1%
B 2.5%
C 42.9%
With 3-chloro-benzenecarboperoxoic acid In 1,2-dichloro-ethane at 60℃; for 21h; Product distribution; Mechanism; other solvent, temperature, reaction time;
631-61-8

ammonium acetate

111-27-3

hexan-1-ol

A

592-41-6

1-hexene

B

111-26-2

hexan-1-amine

C

142-92-7

1-hexyl acetate

D

7501-79-3

N-hexylacetamide

E

66-25-1

hexanal

Conditions
ConditionsYield
With water at 400℃; for 1h; Product distribution / selectivity;A 29.4 %Chromat.
B 1.9 %Chromat.
C 4 %Chromat.
D 30.8%
E 1.3 %Chromat.
With water at 380 - 420℃; for 0.05 - 1h; Product distribution / selectivity;A 0.2 - 11.29 %Chromat.
B 0.21 - 6.52 %Chromat.
C 1.53 - 10.25 %Chromat.
D 7.03 - 78.52 %Chromat.
E 0.36 - 1.28 %Chromat.
142-92-7

1-hexyl acetate

756-79-6

dimethyl methane phosphonate

77304-63-3

Dihexyl methylphosphonate

Conditions
ConditionsYield
With potassium tert-butylate95%
142-92-7

1-hexyl acetate

64-04-0

phenethylamine

A

877-95-2

methyl-N-(benzyl-methyl)-formamide

B

24997-83-9

N-hexyl-2-phenylethylamine

Conditions
ConditionsYield
With bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; sodium acetate In neat (no solvent) at 115℃; for 24h; Inert atmosphere; Glovebox; Green chemistry;A 83%
B 61%
142-92-7

1-hexyl acetate

A

79-21-0

peracetic acid

B

111-27-3

hexan-1-ol

Conditions
ConditionsYield
With dihydrogen peroxide; cation exchanger KU-2 x 8 In 1,4-dioxane at 29.9℃; Rate constant; Kinetics; Equilibrium constant; other temperature, other ratio;A 72%
B n/a
142-92-7

1-hexyl acetate

100-51-6

benzyl alcohol

hexyl 3-phenylpropionate

Conditions
ConditionsYield
With C15H17ClIrNOP; potassium tert-butylate In toluene at 60℃; for 12h; Schlenk technique; Inert atmosphere; Glovebox;68%
760-32-7

diethylmethylsilane

142-92-7

1-hexyl acetate

201230-82-2

carbon monoxide

A

96206-17-6

(E)-1,2-Bis-(diethyl-methyl-silanyloxy)-oct-1-ene

B

Diethyl-[((E)-hept-1-enyl)oxy]-methyl-silane

C

Diethyl-methyl-((E)-2-methyl-hept-1-enyloxy)-silane

Conditions
ConditionsYield
dicobalt octacarbonyl In benzene at 200℃; under 38000 Torr;A 9%
B 59%
C 10%
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    Name Hexyl acetate Synonyms n-Hexyl acetate CAS NO. 142-92-7 Molecular Formula C8H16O2 Molecular Weight 144.21

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    Hexyl acetate CAS NO.142-92-7

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    Hexyl acetate

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*Required Fields

Consensus Reports

Reported in EPA TSCA Inventory.

Analytical Methods

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

Specification

The IUPAC name of this chemical is Hexyl acetate. With the CAS registry number 142-92-7 and EINECS registry number 205-572-7, it is also named as Aceticacid, hexyl ester. In addition, the molecular formula is C8H16O2 and the molecular weight is 144.2. It is a kind of clear colorless to pale yellowish liquid and belongs to the class of Pharmaceutical Intermediates.

Physical properties about this chemical are: (1)ACD/LogP: 2.83; (2)ACD/LogD (pH 5.5): 2.83; (3)ACD/LogD (pH 7.4): 2.83; (4)ACD/BCF (pH 5.5): 83.88; (5)ACD/BCF (pH 7.4): 83.88; (6)ACD/KOC (pH 5.5): 829.01 ; (7) ACD/KOC (pH 7.4): 829.01; (8)#H bond acceptors: 2 ; (9) #H bond donors: 0; (10)#Freely Rotating Bonds: 6 ; (11) Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.412 ; (13) Molar Refractivity: 40.88 cm3; (14)Molar Volume: 164 cm3 ; (15) Polarizability: 16.2 ×10-24cm3; (16)Surface Tension: 27.3 dyne/cm ; (17) Density: 0.878 g/cm3; (18)Flash Point: 37.2 °C ; (19) Enthalpy of Vaporization: 40.79 kJ/mol; (20)Boiling Point: 171.5 °C at 760 mmHg ; (21) Vapour Pressure: 1.39 mmHg at 25°C.

Preparation of Hexyl acetate: it can be prepared by acetic acid and alcohol by esterification reaction. This reaction will need reagent benzene and sulfuric acid. The reaction time is about 2 hours by refluxing.

Uses of Hexyl acetate: it is mainly used as a solvent for resins, polymers, fats and oils. And it is also used as a paint additive to improve its dispersion on a surface. In addition, it can be used to get hexan-1-ol and peroxyacetic acid. This reaction will need reagent H2O2, catalyst cation exchanger KU-2 x 8 and solvent dioxane. The yield is about 72%. at reaction temperature of 29.9 °C.

Hexyl acetate can be used to get hexan-1-ol and peroxyacetic acid.

When you are using this chemical, please be cautious about it as the following:
It is flammable. Keep away from sources of ignition and no smoking during using it.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCC)C
(2)InChI: InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
(3)InChIKey: AOGQPLXWSUTHQB-UHFFFAOYAT

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 913, 1974.
rat LD50 oral 41500uL/kg (41.5mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.