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| CAS No.: | 3681-82-1 |
|---|---|
| Name: | TRANS-3-HEXENYL ACETATE |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C8H14O2 |
| Molecular Weight: | 142.198 |
| Synonyms: | Hex-3-enyl acetate;(3E)-3-Hexenyl acetate; |
| EINECS: | 222-962-2 |
| Density: | 0.901 g/cm3 |
| Boiling Point: | 174.2 °C at 760 mmHg |
| Flash Point: | 67.5 °C |
| PSA: | 26.30000 |
| LogP: | 1.90580 |
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Specification
The 3-Hexen-1-ol,1-acetate, (3E)-, with the CAS registry number 3681-82-1, is also known as Hex-3-enyl acetate and (3E)-3-Hexenyl acetate. Its EINECS registry number is 222-962-2. This chemical's molecular formula is C8H14O2 and molecular weight is 142.1956. What's more, its systematic name is called (3E)-Hex-3-en-1-yl acetate. Its classification code is TSCA Flag P.
Physical properties about 3-Hexen-1-ol,1-acetate, (3E)- are: (1)ACD/LogP: 2.42; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.34; (6)ACD/BCF (pH 7.4): 40.34; (7)ACD/KOC (pH 5.5): 490.92; (8)ACD/KOC (pH 7.4): 490.92; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.432; (14)Molar Refractivity: 40.94 cm3; (15)Molar Volume: 157.6 cm3; (16)Surface Tension: 27.8 dyne/cm; (17)Density: 0.901 g/cm3; (18)Flash Point: 67.5 °C; (19)Enthalpy of Vaporization: 41.06 kJ/mol; (20)Boiling Point: 174.2 °C at 760 mmHg; (21)Vapour Pressure: 1.22 mmHg at 25 °C.
Preparation of 3-Hexen-1-ol,1-acetate, (3E)-: this chemical can be prepared by Acetic acid ethyl ester and Hex-3t-en-1-ol.
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This reaction needs reagents AlPO4, Al2O3 at temperature of 25 °C. The yield is 85%.
Uses of 3-Hexen-1-ol,1-acetate, (3E)-: it is used to produce other chemicals. For example, it is used to produce Acetic acid 3,4-difluoro-hexyl ester.
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The reaction occurs with reagent F2 and solvents CHCl3, Ethanol at temperature of -75 °C. The yield is 55%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC/C=C/CC)C
(2) InChI: InChI=1/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+
(3) InChIKey: NPFVOOAXDOBMCE-SNAWJCMRBU