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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:53:09 UTC
Update Date2022-03-07 02:56:55 UTC
HMDB IDHMDB0041220
Secondary Accession Numbers
  • HMDB41220
Metabolite Identification
Common NameDibutyl decanedioate
DescriptionDibutyl decanedioate, also known as DBS, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Dibutyl decanedioate.
Structure
Data?1563863638
Synonyms
ValueSource
DBSKegg
Dibutyl decanedioic acidGenerator
Dibutyl sebacic acidGenerator, HMDB
Bis(N-butyl) sebacateHMDB
Bis(N-butyl)sebacateHMDB
Butyl sebacateHMDB
Decanedioic acid, 1,10-dibutyl esterHMDB
Decanedioic acid, dibutyl esterHMDB
Di(N-butyl) sebacateHMDB
Di-N-butyl sebacateHMDB
Di-N-butyl-sebacateHMDB
Di-N-butylsebacateHMDB
Dibutyl 1,8-octanedicarboxylateHMDB
Dibutyl sebacate (NF)HMDB
Dibutyl sebacinateHMDB
Dibutylester kyseliny sebakoveHMDB
FEMA 2373HMDB
Kodaflex DBSHMDB
Monoplex DBSHMDB
N-Butyl sebacateHMDB
Plasthall DBSHMDB
Polycizer DBSHMDB
Reomol DBSHMDB
Sebacic acid dibutyl esterHMDB
Sebacic acid, dibutyl esterHMDB
Staflex DBSHMDB
Uniflex DBSHMDB
Dibutyl sebacateMeSH
DibutylsebacateMeSH
Chemical FormulaC18H34O4
Average Molecular Weight314.4602
Monoisotopic Molecular Weight314.245709576
IUPAC Name1,10-dibutyl decanedioate
Traditional Namedibutyl sebacate
CAS Registry Number109-43-3
SMILES
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
InChI Identifier
InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
InChI KeyPYGXAGIECVVIOZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point12 °CNot Available
Boiling Point211.00 to 212.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility0.04 mg/mL at 20 °CNot Available
LogP5.975 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP5.74ALOGPS
logP5.21ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity88.43 m³·mol⁻¹ChemAxon
Polarizability39.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+179.42331661259
DarkChem[M-H]-178.70931661259
DeepCCS[M+H]+182.08630932474
DeepCCS[M-H]-179.71230932474
DeepCCS[M-2H]-213.32530932474
DeepCCS[M+Na]+188.88530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dibutyl decanedioateCCCCOC(=O)CCCCCCCCC(=O)OCCCC2720.8Standard polar33892256
Dibutyl decanedioateCCCCOC(=O)CCCCCCCCC(=O)OCCCC2028.3Standard non polar33892256
Dibutyl decanedioateCCCCOC(=O)CCCCCCCCC(=O)OCCCC2209.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dibutyl decanedioate EI-B (Non-derivatized)splash10-052p-7910000000-ddef7e520d46822706162017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dibutyl decanedioate CI-B (Non-derivatized)splash10-014l-0269000000-ea80f1079920fdbba7122017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dibutyl decanedioate EI-B (Non-derivatized)splash10-052p-7910000000-ddef7e520d46822706162018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dibutyl decanedioate CI-B (Non-derivatized)splash10-014l-0269000000-ea80f1079920fdbba7122018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibutyl decanedioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bvl-9750000000-477103a747cc0a1a93cd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibutyl decanedioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9730000000-9cf5ac14e673701613db2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Dibutyl decanedioate 10V, Positive-QTOFsplash10-000i-0930000000-a7ea0c9209b5ce68b0f92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dibutyl decanedioate 40V, Positive-QTOFsplash10-066r-9000000000-b565e48548642f8a520e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Dibutyl decanedioate 20V, Positive-QTOFsplash10-000i-3900000000-145ffebe938009b15cef2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 10V, Positive-QTOFsplash10-014i-4149000000-0870e45363ff445457482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 20V, Positive-QTOFsplash10-0a4i-9220000000-dc89dfce1cadee632f812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 40V, Positive-QTOFsplash10-0a4i-9000000000-a6f35a7219c6047e78ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 10V, Negative-QTOFsplash10-03dr-3169000000-ba6ba99fe86e72b131a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 20V, Negative-QTOFsplash10-0c09-5792000000-faf43c5c50ed3f9e04d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 40V, Negative-QTOFsplash10-0ab9-9630000000-82b5379885f65dbea1fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 10V, Positive-QTOFsplash10-014i-2459000000-f63b9e73240ee08b77432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 20V, Positive-QTOFsplash10-056s-9781000000-24a905363d14be44015a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 40V, Positive-QTOFsplash10-0a4i-9000000000-3970773affbaeebbc00f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 10V, Negative-QTOFsplash10-03di-0019000000-6ff89dbb05113fef57872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 20V, Negative-QTOFsplash10-03dr-0395000000-ce2f6d0e0c348c4604282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibutyl decanedioate 40V, Negative-QTOFsplash10-0udj-1960000000-cbdf4381b889639adfce2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021119
KNApSAcK IDNot Available
Chemspider ID13837584
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDibutyl sebacate
METLIN IDNot Available
PubChem Compound7986
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028411
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.