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| CAS No.: | 1516-17-2 |
|---|---|
| Name: | TRANS,TRANS-2,4-HEXADIENYL ACETATE |
| Article Data: | 8 |
| Molecular Structure: | |
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|
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| Formula: | C8H12O2 |
| Molecular Weight: | 140.182 |
| Synonyms: | 2,4-Hexadien-1-ol,acetate (7CI,8CI,9CI);1-Acetoxy-2,4-hexadiene;2,4-Hexadien-1-yl acetate;2,4-Hexadienyl acetate;Acetic acid, 2,4-hexadienyl ester;Hexa-2,4-dien-1-yl acetate; |
| EINECS: | 216-163-8 |
| Density: | 0.926 g/cm3 |
| Boiling Point: | 186.466 °C at 760 mmHg |
| Flash Point: | 79.623 °C |
| Solubility: | Insoluble in water. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 41 |
| Safety: | 26-39 |
| PSA: | 26.30000 |
| LogP: | 1.68180 |
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Specification
The 2,4-Hexadien-1-yl acetate, with the CAS registry number 1516-17-2 and EINECS registry number 216-163-8, has the systematic name of hexa-2,4-dien-1-yl acetate. And the molecular formula of this chemical is C8H12O2. It belongs to the product categories: C8 to C9; Carbonyl Compounds; Esters.
The physical properties of 2,4-Hexadien-1-yl acetate are as following: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.91; (5)ACD/BCF (pH 5.5): 16.66; (6)ACD/BCF (pH 7.4): 16.66; (7)ACD/KOC (pH 5.5): 260.69; (8)ACD/KOC (pH 7.4): 260.69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 41 cm3; (15)Molar Volume: 151.3 cm3; (16)Polarizability: 16.25×10-24cm3; (17)Surface Tension: 28.4 dyne/cm; (18)Density: 0.926 g/cm3; (19)Flash Point: 79.6 °C; (20)Enthalpy of Vaporization: 42.27 kJ/mol; (21)Boiling Point: 186.5 °C at 760 mmHg; (22)Vapour Pressure: 0.662 mmHg at 25°C.
Preparation of 2,4-Hexadien-1-yl acetate: This chemical can be prepared by 4-propenyl-[1,3]dioxane, and others product are 1-acetoxy-hexa-2,4-diene, hexa-1,3,5-triene and 6-methyl-3,6-dihydro-2H-pyran. The reaction will need reagent conc. H2SO4, and the solvent ethyl acetate. The reaction time is 9 hours with temperature of 90°C, and the yield is about 50%.
![2,4-Hexadien-1-yl acetate can be prepared by 4-propenyl-[1,3]dioxane, and others product are 1-acetoxy-hexa-2,4-diene, hexa-1,3,5-triene and 6-methyl-3,6-dihydro-2H-pyran](/UserFilesUpload/Preparation of 2,4-Hexadien-1-yl acetate.jpg)
You should be cautious while dealing with this chemical. It has the risk of serious damage to eyes. Therefore, you had better take the following instructions: Wear suitable eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC=CC=CC)C
(2)InChI: InChI=1/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3
(3)InChIKey: PXVKYPFROMBALG-UHFFFAOYAD
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | 2520uL/kg (2.52mL/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. | |
| rat | LD50 | oral | 4360uL/kg (4.36mL/kg) | Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974. |