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| CAS No.: | 142-92-7 |
|---|---|
| Name: | Hexyl acetate |
| Article Data: | 140 |
| Molecular Structure: | |
|
|
|
| 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 |
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| 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; |
| 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% |
| 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% |
| 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; |
| 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.; |
| 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 | 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; |
| Conditions | Yield |
|---|---|
| With iron(III) chloride; ammonium persulfate In tetrachloromethane; 1,2-dichloro-ethane at 120℃; for 15h; | 95% |
| Conditions | Yield |
|---|---|
| sulfuric acid under 630 Torr; Heating / reflux; | 93.6% |
| under 630 Torr; Heating / reflux; | 82.7% |
| Conditions | Yield |
|---|---|
| at 90℃; for 24h; | A 93% B n/a |
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Consensus Reports
Analytical Methods
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.
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. |