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Showing Compound Dibutyl decanedioate (FDB021119)

Record Information
Version1.0
Creation date2010-04-08 22:15:29 UTC
Update date2015-07-21 06:50:33 UTC
Primary IDFDB021119
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number109-43-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
Bis(n-butyl) sebacatebiospider
Bis(n-butyl)sebacatebiospider
Di-n-butyl sebacatebiospider
Di-n-butyl-sebacatebiospider
Di-n-butylsebacatebiospider
Di(n-butyl) sebacatebiospider
Dibutyl decanedioatedb_source
N-butyl sebacatebiospider
Predicted 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
Chemical FormulaC18H34O4
IUPAC name1,10-dibutyl decanedioate
InChI IdentifierInChI=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
Isomeric SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCCC
Average Molecular Weight314.4602
Monoisotopic Molecular Weight314.245709576
Classification
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

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 68.75%; H 10.90%; O 20.35%DFC
Melting PointMp 12°DFC
Boiling PointBp 345°DFC
Experimental Water Solubility0.04 mg/mL at 20 oCRIDDICK,JA et al. (1986)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd25 0.93DFC
Refractive Indexn20D 1.4433DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9730000000-9cf5ac14e673701613db2014-09-20View Spectrum
GC-MSDibutyl decanedioate, non-derivatized, GC-MS Spectrumsplash10-052p-7910000000-ddef7e520d4682270616Spectrum
GC-MSDibutyl decanedioate, non-derivatized, GC-MS Spectrumsplash10-014l-0269000000-ea80f1079920fdbba712Spectrum
GC-MSDibutyl decanedioate, non-derivatized, GC-MS Spectrumsplash10-052p-7910000000-ddef7e520d4682270616Spectrum
GC-MSDibutyl decanedioate, non-derivatized, GC-MS Spectrumsplash10-014l-0269000000-ea80f1079920fdbba712Spectrum
Predicted GC-MSDibutyl decanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bvl-9750000000-477103a747cc0a1a93cdSpectrum
Predicted GC-MSDibutyl decanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-0930000000-a7ea0c9209b5ce68b0f92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-066r-9000000000-b565e48548642f8a520e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-000i-3900000000-145ffebe938009b15cef2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4149000000-0870e45363ff445457482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9220000000-dc89dfce1cadee632f812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-a6f35a7219c6047e78ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dr-3169000000-ba6ba99fe86e72b131a52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c09-5792000000-faf43c5c50ed3f9e04d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9630000000-82b5379885f65dbea1fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2459000000-f63b9e73240ee08b77432021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056s-9781000000-24a905363d14be44015a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3970773affbaeebbc00f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0019000000-6ff89dbb05113fef57872021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-0395000000-ce2f6d0e0c348c4604282021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udj-1960000000-cbdf4381b889639adfce2021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Spectrum
ChemSpider ID13837584
ChEMBL IDCHEMBL2106225
KEGG Compound IDNot Available
Pubchem Compound ID7986
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41220
CRC / DFC (Dictionary of Food Compounds) IDBFT20-O:NLM40-D
EAFUS ID881
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028411
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
faint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference