Dibutyloctyl Sebacate
PubChem CID
71587595
Structure
Molecular Formula
Synonyms
- DIBUTYLOCTYL SEBACATE
- UW3PE5833F
- UNII-UW3PE5833F
- 184706-97-6
- DS-1220
Molecular Weight
538.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2013-07-08
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
bis(2-butyloctyl) decanedioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C34H66O4/c1-5-9-13-19-25-31(23-11-7-3)29-37-33(35)27-21-17-15-16-18-22-28-34(36)38-30-32(24-12-8-4)26-20-14-10-6-2/h31-32H,5-30H2,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
PKVYKIKWKPWIMO-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCC(CCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C34H66O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
184706-97-6
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
538.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
13.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
31
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
538.49611058 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
538.49611058 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
52.6 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
38
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
473
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)
Cosmetic ingredients (Dibutyloctyl Sebacate) -> CIR (Cosmetic Ingredient Review)
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Cosmetic Ingredient Review Link
CIR ingredient: Dibutyloctyl Sebacate
EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=PKVYKIKWKPWIMO-UHFFFAOYSA-N
- ChemIDplusDibutyloctyl sebacatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0184706976ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxDibutyloctyl sebacatehttps://comptox.epa.gov/dashboard/DTXSID501021383CompTox 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#linkingDIBUTYLOCTYL SEBACATEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/UW3PE5833F
- Cosmetic Ingredient Review (CIR)
- EPA Chemical and Products Database (CPDat)Dibutyloctyl sebacatehttps://comptox.epa.gov/dashboard/DTXSID501021383#exposureEPA CPDat Classificationhttps://www.epa.gov/chemical-research/chemical-and-products-database-cpdat
- Wikidatadibutyloctyl sebacatehttps://www.wikidata.org/wiki/Q27291300
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 393319639https://pubchem.ncbi.nlm.nih.gov/substance/393319639
CONTENTS