CAS No.142-92-7,Hexyl acetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	142-92-7
Name:	Hexyl acetate
Article Data:	140

Formula:	C₈H₁₆O₂
Molecular Weight:	144.214
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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;

...Expand

: 123-54-6
acetylacetone

: 111-27-3
hexan-1-ol

: 142-92-7
1-hexyl acetate

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
at 90℃; for 24h;	A 93% B n/a

...Expand

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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.