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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:18:38 UTC
Update Date2022-03-07 02:57:05 UTC
HMDB IDHMDB0041619
Secondary Accession Numbers
  • HMDB41619
Metabolite Identification
Common NameDioctyl hexanedioate
DescriptionDioctyl hexanedioate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Dioctyl hexanedioate.
Structure
Data?1563863683
Synonyms
ValueSource
Dioctyl hexanedioic acidGenerator
Chemical FormulaC22H42O4
Average Molecular Weight370.574
Monoisotopic Molecular Weight370.308309832
IUPAC Name1,6-dioctyl hexanedioate
Traditional Namedioctyl adipate
CAS Registry Number123-79-5
SMILES
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChI Identifier
InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
InChI KeyNEHDRDVHPTWWFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • 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
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point9.5 - 9.8 °CNot Available
Boiling Point396.00 to 398.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.78 mg/L @ 22 °C (exp)The Good Scents Company Information System
LogP8.083 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.6e-05 g/LALOGPS
logP7.34ALOGPS
logP6.99ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity106.83 m³·mol⁻¹ChemAxon
Polarizability47.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+193.68431661259
DarkChem[M-H]-193.58731661259
DeepCCS[M+H]+197.05930932474
DeepCCS[M-H]-194.70130932474
DeepCCS[M-2H]-227.58630932474
DeepCCS[M+Na]+203.15230932474
AllCCS[M+H]+202.832859911
AllCCS[M+H-H2O]+200.932859911
AllCCS[M+NH4]+204.532859911
AllCCS[M+Na]+205.032859911
AllCCS[M-H]-195.032859911
AllCCS[M+Na-2H]-196.632859911
AllCCS[M+HCOO]-198.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dioctyl hexanedioateCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC3125.3Standard polar33892256
Dioctyl hexanedioateCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC2456.8Standard non polar33892256
Dioctyl hexanedioateCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC2588.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)splash10-0adi-9400000000-b0ce84ba6259c7a9a71c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)splash10-00b9-7900000000-92f135b67c9cebe254e42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)splash10-05dl-9500000000-e865ecdd92cd0e7f08ed2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)splash10-0adi-9400000000-b0ce84ba6259c7a9a71c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)splash10-00b9-7900000000-92f135b67c9cebe254e42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dioctyl hexanedioate EI-B (Non-derivatized)splash10-05dl-9500000000-e865ecdd92cd0e7f08ed2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dioctyl hexanedioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9651000000-5c9428630b0622679db02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dioctyl hexanedioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 10V, Positive-QTOFsplash10-00di-0439000000-a3995e07f287f92ae20a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 20V, Positive-QTOFsplash10-03di-3921000000-447272d7b11aab8bf5b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 40V, Positive-QTOFsplash10-03dl-9500000000-9bdc0c7c60e6ad730e012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 10V, Negative-QTOFsplash10-014r-0469000000-f23ec0a37c9f92b8d3f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 20V, Negative-QTOFsplash10-06vr-1972000000-ed81fd8d2560909943972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 40V, Negative-QTOFsplash10-01ta-3920000000-dec678a2ac66d5d4cd4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 10V, Positive-QTOFsplash10-00dl-1489000000-ea74fc0eea5b6abc896d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 20V, Positive-QTOFsplash10-05i3-3944000000-c64792b45cf4733e4d252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 40V, Positive-QTOFsplash10-0a4l-9500000000-7e23e204bc20212ca2652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 10V, Negative-QTOFsplash10-014i-0029000000-096b6c64d4eeac5a66442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 20V, Negative-QTOFsplash10-066r-1498000000-ce3120fd863ab30739252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctyl hexanedioate 40V, Negative-QTOFsplash10-004i-0910000000-425d85d8f68cbd38aa3b2021-09-22Wishart LabView Spectrum
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 IDFDB021780
KNApSAcK IDNot Available
Chemspider ID29011
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31271
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1299581
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.