Trans-3-Hexenyl Acetate

Synopsis, Chemistry

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Also known as: 3681-82-1, [(e)-hex-3-enyl] acetate, 3e-hexenyl acetate, 3-hexen-1-ol, acetate, (e)-, (e)-3-hexen-1-yl acetate, (e)-hex-3-en-1-yl acetate

Molecular Formula

C₈H₁₄O₂

Molecular Weight

142.20 g/mol

InChI Key

NPFVOOAXDOBMCE-SNAWJCMRSA-N

FDA UNII

E556G2EOZD

(3E)-3-hexenyl acetate is a natural product found in Acca sellowiana and Daucus carota with data available.

1 2D Structure

Trans-3-Hexenyl Acetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(E)-hex-3-enyl] acetate

2.1.2 InChI

InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+

2.1.3 InChI Key

NPFVOOAXDOBMCE-SNAWJCMRSA-N

2.1.4 Canonical SMILES

CCC=CCCOC(=O)C

2.1.5 Isomeric SMILES

CC/C=C/CCOC(=O)C

2.2 Other Identifiers

2.2.1 UNII

E556G2EOZD

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-hexenyl Acetate

2. 3-hexenylacetate

3. Cis-3-hexenyl Acetate

2.3.2 Depositor-Supplied Synonyms

1. 3681-82-1

2. [(e)-hex-3-enyl] Acetate

3. 3e-hexenyl Acetate

4. 3-hexen-1-ol, Acetate, (e)-

5. (e)-3-hexen-1-yl Acetate

6. (e)-hex-3-en-1-yl Acetate

7. (e)-3-hexenyl Acetate

8. (3e)-3-hexenyl Acetate

9. (e)-hex-3-enyl Acetate

10. 1708-82-3

11. 3-hexen-1-ol, 1-acetate

12. (e)-3-hexen-1-ol Acetate

13. 3-hexenyl Acetate, (3e)-

14. 3-hexen-1-ol, 1-acetate, (3e)-

15. (3e)-hexenyl Acetate

16. (e)-3-hexenol Acetate

17. (e)-hex-3-enol Acetate

18. E556g2eozd

19. Trans-3-hexen-1-ol, Acetate

20. 3-hexenylacetate

21. Hex-3-enyl Acetate

22. 3-hexen-1-ol,1-acetate, (3e)-

23. 3-hexenyl Acetate

24. 3-hexen-1-ol, Acetate, (3e)-

25. Unii-e556g2eozd

26. Einecs 216-965-8

27. Einecs 222-962-2

28. T3 Hexenyl Acetate

29. Hexenyl Acetate (3e-)

30. Ai3-33358

31. Hexenyl Acetate Beta Gamma

32. Acetic Acid 3-hexenyl Ester

33. Acetate(e)-3-hexen-1-ol

34. (3e)-3-hexenyl Acetate #

35. Schembl113310

36. Schembl316945

37. Acetate(3e)-3-hexen-1-ol

38. Fema No. 4413

39. 1-acetate(3e)-3-hexen-1-ol

40. Dtxsid00880889

41. Acetic Acid (e)-3-hexenyl Ester

42. Chebi:180297

43. 3-hexenyl Acetate, Trans-

44. Zinc2038539

45. Trans-3-hexen-1-ol Acetate

46. Lmfa07010179

47. Akos006229485

48. Trans-3-hexenyl Acetate [fhfi]

49. Acetic Acid Trans-3-hexenyl Ester

50. Am806731

51. Ls-13476

52. Q27276882

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄O₂
Molecular Weight	142.20 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	142.099379685 g/mol
Monoisotopic Mass	142.099379685 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	116
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1