Octadecanoic acid, 9,10-epoxy-, allyl ester
PubChem CID
98156
Structure
Molecular Formula
Synonyms
- 123-36-4
- Octadecanoic acid, 9,10-epoxy-, allyl ester
- Allyl-9,10-epoxystearate
- prop-2-enyl 8-(3-octyloxiran-2-yl)octanoate
- EP-145
Molecular Weight
338.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
prop-2-enyl 8-(3-octyloxiran-2-yl)octanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C21H38O3/c1-3-5-6-7-9-12-15-19-20(24-19)16-13-10-8-11-14-17-21(22)23-18-4-2/h4,19-20H,2-3,5-18H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KHPNSFFGLLOSHH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC=C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C21H38O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
123-36-4
24969-16-2
- 123-36-4
- Octadecanoic acid, 9,10-epoxy-, allyl ester
- Allyl-9,10-epoxystearate
- prop-2-enyl 8-(3-octyloxiran-2-yl)octanoate
- EP-145
- Oxiraneoctanoic acid, 3-octyl-, 2-propenyl ester
- NSC 83539
- 9,10-Epoxystearic acid, allyl ester
- BRN 0022707
- Stearic acid, 9,10-epoxy-, allyl ester
- 24969-16-2
- 9, allyl ester
- NCIOpen2_009276
- 4-18-00-03873 (Beilstein Handbook Reference)
- SCHEMBL7528776
- DTXSID00861759
- KHPNSFFGLLOSHH-UHFFFAOYSA-N
- WLN: T3OTJ B8 C7VO2U1
- NSC83539
- NSC-83539
- Stearic acid,10-epoxy-, allyl ester
- Oxiraneoctanoic acid, 2-propenyl ester
- Octadecanoic acid,10-epoxy-, allyl ester
- NS00122837
- PROP-2-EN-1-YL 8-(3-OCTYLOXIRAN-2-YL)OCTANOATE
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
338.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.1
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
338.28209507 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
338.28209507 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
38.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
327
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
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
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
New Zealand EPA Inventory of Chemical Status
Oxiraneoctanoic acid, 3-octyl-, 2-propenyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=KHPNSFFGLLOSHH-UHFFFAOYSA-N
- ChemIDplusStearic acid, 9,10-epoxy-, allyl esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000123364Octadecanoic acid, 9,10-epoxy-, allyl esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0024969162ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxProp-2-en-1-yl 8-(3-octyloxiran-2-yl)octanoatehttps://comptox.epa.gov/dashboard/DTXSID00861759CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- New Zealand Environmental Protection Authority (EPA)LICENSEThis work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.https://www.epa.govt.nz/about-this-site/general-copyright-statement/Oxiraneoctanoic acid, 3-octyl-, 2-propenyl esterhttps://www.epa.govt.nz/industry-areas/hazardous-substances/guidance-for-importers-and-manufacturers/hazardous-substances-databases/
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBase9,10-EPOXYOCTADECANOIC ACID, ALLYL ESTERhttps://spectrabase.com/spectrum/5enTbR2Ihxo9,10-Epoxy-octadecanoic acid, allyl esterhttps://spectrabase.com/spectrum/Iw8Dj6YvCyw9,10-epoxyoctadecanoic acid, allyl esterhttps://spectrabase.com/spectrum/4DeINvNA7dI9,10-EPOXYOCTADECANOIC ACID, ALLYL ESTERhttps://spectrabase.com/spectrum/Jo6pPNrKyKwOCTADECANOIC ACID, 9,10-EPOXY-, ALLYL ESTERhttps://spectrabase.com/spectrum/5vqBwPIMYqd
- WikidataOctadecanoic acid, 9,10-epoxy-, allyl esterhttps://www.wikidata.org/wiki/Q126609482
- 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/
- 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 388434958https://pubchem.ncbi.nlm.nih.gov/substance/388434958
CONTENTS