(Z)-4-Tridecen-1-yl acetate
PubChem CID
5365747
Structure
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
Chemical Structure Depiction
[(Z)-tridec-4-enyl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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)
DUCVQKMNGSZPAV-KHPPLWFESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCC/C=C\CCCOC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H28O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- (Z)-4-Tridecen-1-yl acetate
- 65954-19-0
- 4Z-Tridecenyl acetate
- [(Z)-tridec-4-enyl] acetate
- 4-Tridecen-1-yl acetate, (4Z)-
- (Z)-4-Tridecenyl acetate
- Z-4-Tridecen-1-yl acetate
- Z-4-Tridecen-1-YLacetate
- 4-Tridecen-1-ol, 1-acetate, (4Z)-
- 673O65NC3H
- BRN 4245751
- Nomate Suppress 2
- Caswell No. 932A
- (Z)-4-Tridecenyl-1-yl acetate
- 4-Tridecen-1-ol, acetate, (4Z)-
- UNII-673O65NC3H
- AI3-34337
- 4-Tridecen-1-ol, acetate, (Z)-
- SCHEMBL592549
- (4Z)-4-Tridecenyl acetate #
- 4-Tridecen-1-ol acetate,(Z)
- CIS-4-TRIDECENYL ACETATE
- DTXSID6035786
- (4Z)-4-tridecen-1-yl acetate
- LMFA07010274
- 4Z-Tridecenyl acetate CAS 65954-19-0
- Q27264069
Property Name
Property Value
Reference
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)
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]
Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Pesticides -> Insect Attractants
NIST Number
291643
Library
Main library
Total Peaks
90
m/z Top Peak
68
m/z 2nd Highest
43
m/z 3rd Highest
81
Thumbnail
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.
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Insecticide
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]
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.
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]
LC50 (rat) > 2,500 mg/m3
Pesticide Ecotoxicity Data from EPA
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=DUCVQKMNGSZPAV-KHPPLWFESA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/4-Tridecen-1-ol, 1-acetate, (4Z)-https://commonchemistry.cas.org/detail?cas_rn=65954-19-0
- ChemIDplus4-Tridecen-1-yl acetate, (4Z)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0065954190ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCA4-Tridecen-1-ol, 1-acetate, (4Z)-https://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox(Z)-4-Tridecen-1-yl acetatehttps://comptox.epa.gov/dashboard/DTXSID6035786CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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#linking4-TRIDECEN-1-YL ACETATE, (4Z)-https://gsrs.ncats.nih.gov/ginas/app/beta/substances/673O65NC3H
- EPA Pesticide Ecotoxicity Database
- Haz-Map, Information on Hazardous Chemicals and Occupational DiseasesLICENSECopyright (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/AboutTridecenyl acetateshttps://haz-map.com/Agents/9482
- Japan Chemical Substance Dictionary (Nikkaji)
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench4Z-Tridecenyl acetatehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=3919
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawZ-4-Tridecen-1-yl acetatehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseTridec-(4Z)-en-1-yl acetatehttps://spectrabase.com/spectrum/FCh5G1KjrnVTridec-(4Z)-en-1-yl acetatehttps://spectrabase.com/spectrum/J9Se8ngGNNMcis-4-Tridecen-1-ol acetatehttps://spectrabase.com/spectrum/CulEipTn7aw
- Springer Nature
- Wikidata(4Z)-4-tridecen-1-yl acetatehttps://www.wikidata.org/wiki/Q27264069
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403062410https://pubchem.ncbi.nlm.nih.gov/substance/403062410
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