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| CAS No.: | 3681-71-8 |
|---|---|
| Name: | Cis-3-hexenyl Acetate |
| Article Data: | 13 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H14O2 |
| Molecular Weight: | 142.198 |
| Synonyms: | 3-Hexen-1-ol,acetate, (3Z)- (9CI);3-Hexen-1-ol, acetate, (Z)- (8CI);(3Z)-Hexen-1-ylacetate;(Z)-3-Hexen-1-ol acetate;(Z)-3-Hexen-1-yl acetate;(Z)-3-Hexenylacetate;(Z)-Hex-3-en-1-yl acetate;3Z-Hexenyl acetate;cis-3-Hexen-1-olacetate;cis-3-Hexenol acetate;cis-3-Hexenyl acetate;cis-3-Hexenyl ethanoate;cis-Hex-3-en-1-yl acetate; |
| EINECS: | 222-960-1 |
| Density: | 0.901 g/cm3 |
| Boiling Point: | 174.2 °C at 760 mmHg |
| Flash Point: | 67.5 °C |
| Solubility: | 1.11g/L at 20℃ |
| Appearance: | colorless to pale yellow liquid |
| Hazard Symbols: | R36/38:Irritating to eyes and skin.; |
| Risk Codes: | 36/38-10 |
| Safety: | 26-36-24/25 |
| PSA: | 26.30000 |
| LogP: | 1.90580 |
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| Conditions | Yield |
|---|---|
| zinc(II) perchlorate at 20℃; for 1.83333h; | 99% |
| Conditions | Yield |
|---|---|
| With cobalt(II) chloride at 60℃; for 10h; | 97% |
| Conditions | Yield |
|---|---|
| With N,N-dimethyl-aniline In diethyl ether for 2h; Heating; | 90% |
| Conditions | Yield |
|---|---|
| With rape seedlings lipase In hexane at 40℃; for 48h; Reagent/catalyst; Solvent; Molecular sieve; Green chemistry; Enzymatic reaction; | 70.3% |
| With rape seed lipase In hexane at 40℃; for 24h; Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| With Candida antarctica lipase B immobilized on a macroporous acrylic resin at 40℃; for 19h; Temperature; Green chemistry; Enzymatic reaction; | 70% |
- 928-96-1
(Z)-3-Hexen-1-ol
- 127-09-3
sodium acetate
- 108-24-7
acetic anhydride
- 3681-71-8
(Z)-3-Hexenyl acetate
- 113816-35-6
2-(3-ethyloxiranyl)ethyl acetate
A
- 3681-71-8
(Z)-3-Hexenyl acetate
B
- 3681-82-1
acetic acid hex-3-enyl ester
| Conditions | Yield |
|---|---|
| With 2-(N,N-dimethylamino)ethanol; samarium diiodide In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide for 2.5h; Ambient temperature; Yield given. Yields of byproduct given. Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| With hydrogen; [Ru(C5Me5)(1,3-COD)]BF4 In acetone at 70℃; under 3750.38 Torr; Product distribution / selectivity; | |
| With hydrogen; 2-methoxy-phenol; [Ru(C5Me5)(1,3-COD)]BF4 In acetone at 70℃; under 3750.38 Torr; Product distribution / selectivity; | |
| With hydrogen; maleic acid; [Ru(C5Me5)(1,3-COD)]BF4 In acetone at 70℃; under 3750.38 Torr; Product distribution / selectivity; |
- 3681-71-8
(Z)-3-Hexenyl acetate
| Conditions | Yield |
|---|---|
| With hydrogen; tetrabutylammonium borohydride In tetrahydrofuran; N,N-dimethyl-formamide at 30℃; under 6080.41 Torr; Autoclave; diastereoselective reaction; | 99.6 %Chromat. |
| Conditions | Yield |
|---|---|
| at 88℃; under 760.051 Torr; for 2h; Catalytic behavior; Reagent/catalyst; |
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Chemistry
Molecular Structure of cis-3-Hexenol acetate (CAS NO.3681-71-8):
IUPAC Name: [(Z)-hex-3-enyl] acetate
Molecular Formula: C8H14O2
Molecular Weight: 142.195560 g/mol
Density: 0.901 g/cm3
Flash Point: 67.5 °C
Enthalpy of Vaporization: 41.06 kJ/mol
Boiling Point: 174.2 °C at 760 mmHg
Vapour Pressure: 1.22 mmHg at 25 °C
Water Solubility: 480.5 mg/L at 25 °C
Refractive Index: n20/D 1.427(lit.)
BRN: 1721854
Synonyms of cis-3-Hexenol acetate (CAS NO.3681-71-8): Cis-3-hexenyl Acetate ; (Z)-3-Hexenyl acetate ; 3-02-00-00287 (Beilstein Handbook Reference) ; 3-Hexen-1-ol, acetate, (Z)- ; 3-Hexenyl acetate, (Z)- ; AI3-34392 ; BRN 1721854 ; EINECS 222-960-1 ; FEMA No. 3171 ; UNII-6INA6GC5I6 ; cis-3-Hexen-1-yl acetate ; cis-3-Hexen-1-yl acetate (natural) ; cis-3-Hexenyl acetate ; cis-3-Hexenyl ethanoate ; 3-Hexen-1-ol, 1-acetate, (3Z)- ; 3-Hexen-1-ol, acetate, (3Z)-
Uses
cis-3-Hexenol acetate (CAS NO.3681-71-8) is used in flavor, jasmine fragrant flavor, tobacco flavor, etc.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 454, 1975. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 454, 1975. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
The safety information of cis-3-Hexenol acetate (CAS NO.3681-71-8) is as follows:
Risk Statements:36/38
36/38: Irritating to eyes and skin
Safety Statements:26-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
RIDADR:UN 3272 3/PG 3
WGK Germany:2
RTECS:MP8425050
HazardClass:3
PackingGroup:III
Low toxicity by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.