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(Z)-4-Tridecen-1-yl acetate

PubChem CID
5365747
Structure
(Z)-4-Tridecen-1-yl acetate_small.png
(Z)-4-Tridecen-1-yl acetate_3D_Structure.png
Molecular Formula
Synonyms
  • (Z)-4-Tridecen-1-yl acetate
  • 65954-19-0
  • 4Z-Tridecenyl acetate
  • [(Z)-tridec-4-enyl] acetate
  • 4-Tridecen-1-yl acetate, (4Z)-
Molecular Weight
240.38 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(Z)-4-Tridecen-1-yl acetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(Z)-tridec-4-enyl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h10-11H,3-9,12-14H2,1-2H3/b11-10-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

DUCVQKMNGSZPAV-KHPPLWFESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCC/C=C\CCCOC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H28O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 Lipid Maps ID (LM_ID)

2.3.5 Metabolomics Workbench ID

2.3.6 Nikkaji Number

2.3.7 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
240.38 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
240.208930132 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
240.208930132 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
197
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Colorless to light yellow oily liquid with a mild fruity odor; Formulated into a solid matrix dispenser, encapsulated beads, and polymeric fibers; [Reference #1] Light yellow liquid with an herbaceous odor; [Bedoukian Research MSDS]

3.3 Chemical Classes

3.3.1 Lipids

Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

3.3.2 Pesticides

Pesticides -> Insect Attractants

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Instrument Name
Bruker AM-270
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 3
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NIST Number
291643
Library
Main library
Total Peaks
90
m/z Top Peak
68
m/z 2nd Highest
43
m/z 3rd Highest
81
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2 of 3
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Source of Spectrum
Prof. L. Mondello (Chromaleont s.r.l./Univ. Messina, Italy)
Copyright
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
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6 Chemical Vendors

7 Agrochemical Information

7.1 Agrochemical Category

Insecticide

8 Use and Manufacturing

8.1 Uses

Sources/Uses
A Lepidopteran sex attractant pheromone used in tomato fields to disrupt mating behavior of tomato pinworms; [Reference #1]
Industrial Processes with risk of exposure
Farming (Pesticides) [Category: Industry]

8.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
4-Tridecen-1-ol, 1-acetate, (4Z)-: ACTIVE
EPA TSCA Regulatory Flag
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

9 Safety and Hazards

9.1 Hazards Identification

9.1.1 Hazards Summary

The technical product is a mixture of isomers (Z)-4-Tridecen-1-yl acetate (CAS# 65954-19-0) and (E)-4-Tridecen-1-yl acetate (CAS# 72269-48-8); Causes mild eye irritation and mild skin erythema in rabbits; Not a skin sensitizer in guinea pigs; No evidence of mutagenicity; [Reference #1] May cause skin and eye irritation; [Bedoukian Research MSDS]

10 Toxicity

10.1 Toxicological Information

10.1.1 Toxicity Data

LC50 (rat) > 2,500 mg/m3

10.2 Ecological Information

10.2.1 EPA Ecotoxicity

Pesticide Ecotoxicity Data from EPA

11 Literature

11.1 Consolidated References

11.2 Springer Nature References

11.3 Chemical Co-Occurrences in Literature

12 Patents

12.1 Depositor-Supplied Patent Identifiers

12.2 WIPO PATENTSCOPE

12.3 Chemical Co-Occurrences in Patents

12.4 Chemical-Disease Co-Occurrences in Patents

12.5 Chemical-Gene Co-Occurrences in Patents

13 Classification

13.1 LIPID MAPS Classification

13.2 ChemIDplus

13.3 EPA DSSTox Classification

13.4 EPA TSCA and CDR Classification

13.5 EPA Substance Registry Services Tree

13.6 MolGenie Organic Chemistry Ontology

14 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    4-Tridecen-1-ol, 1-acetate, (4Z)-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  6. EPA Pesticide Ecotoxicity Database
  7. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    LICENSE
    Copyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://haz-map.com/About
  8. Japan Chemical Substance Dictionary (Nikkaji)
  9. LIPID MAPS
    Lipid Classification
    https://www.lipidmaps.org/
  10. Metabolomics Workbench
  11. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Z-4-Tridecen-1-yl acetate
    http://www.nist.gov/srd/nist1a.cfm
  12. SpectraBase
  13. Springer Nature
  14. Wikidata
    (4Z)-4-tridecen-1-yl acetate
    https://www.wikidata.org/wiki/Q27264069
  15. PubChem
  16. EPA Substance Registry Services
  17. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  18. PATENTSCOPE (WIPO)
CONTENTS