2-Ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID
6441653
Structure
Molecular Formula
Synonyms
- Ethylhexyl linolate
- 2-Ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate
- 45298-00-8
- 0Y26DML6D9
- 9,12-Octadecadienoic acid (Z,Z)-, 2-ethylhexyl ester
Molecular Weight
392.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-04-28
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C26H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h11-12,14-15,25H,4-10,13,16-24H2,1-3H3/b12-11-,15-14-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
PSAAPHZQPIWZFX-HDXUUTQWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CC)CCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C26H48O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- Ethylhexyl linolate
- 2-Ethylhexyl (9Z,12Z)-octadeca-9,12-dienoate
- 45298-00-8
- 0Y26DML6D9
- 9,12-Octadecadienoic acid (Z,Z)-, 2-ethylhexyl ester
- 9,12-Octadecadienoic acid (9Z,12Z)-, 2-ethylhexyl ester
- 2-Ethylhexyl linoleate
- UNII-0Y26DML6D9
- EINECS 256-225-1
- 2-ETHYLHEXYL LINOLATE
- SCHEMBL2866595
- PSAAPHZQPIWZFX-HDXUUTQWSA-N
- DTXSID301014930
- (+/-)-2-ETHYLHEXYL LINOLATE
- 2-ETHYLHEXYL LINOLATE, (+/-)-
- NS00057615
- Q27237331
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
392.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
10
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
21
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
392.365430770 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
392.365430770 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
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
384
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
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
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)
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
EPA TSCA Commercial Activity Status
9,12-Octadecadienoic acid (9Z,12Z)-, 2-ethylhexyl ester: ACTIVE
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=PSAAPHZQPIWZFX-HDXUUTQWSA-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/4.0/2-Ethylhexyl (9Z,12Z)-9,12-octadecadienoatehttps://commonchemistry.cas.org/detail?cas_rn=45298-00-8
- ChemIDplusEthylhexyl linolatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0045298008ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCA9,12-Octadecadienoic acid (9Z,12Z)-, 2-ethylhexyl esterhttps://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox2-Ethylhexyl (9Z,12Z)-octadeca-9,12-dienoatehttps://comptox.epa.gov/dashboard/DTXSID301014930CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice2-ethylhexyl (9Z,12Z)-octadeca-9,12-dienoatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.051.097
- 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#linkingETHYLHEXYL LINOLATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/0Y26DML6D9
- Wikidataethylhexyl linolatehttps://www.wikidata.org/wiki/Q27237331
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388493954https://pubchem.ncbi.nlm.nih.gov/substance/388493954
CONTENTS