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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:43 UTC
Update Date2022-03-07 02:53:17 UTC
HMDB IDHMDB0032249
Secondary Accession Numbers
  • HMDB32249
Metabolite Identification
Common NameDodecyl butyrate
DescriptionDodecyl butyrate 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 Dodecyl butyrate.
Structure
Data?1563862238
Synonyms
ValueSource
Dodecyl butyric acidGenerator
1-Dodecanol, butanoateHMDB
Butanoic acid, dodecyl esterHMDB
Butyric acid, dodecyl esterHMDB
Chemical FormulaC16H32O2
Average Molecular Weight256.4241
Monoisotopic Molecular Weight256.240230268
IUPAC Namedodecyl butanoate
Traditional Namedodecyl butanoate
CAS Registry Number3724-61-6
SMILES
CCCCCCCCCCCCOC(=O)CCC
InChI Identifier
InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3-15H2,1-2H3
InChI KeyJEPXJYKYHMEESP-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
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00019 g/LALOGPS
logP6.74ALOGPS
logP5.95ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity77.32 m³·mol⁻¹ChemAxon
Polarizability34.21 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]+165.68631661259
DarkChem[M-H]-164.53131661259
DeepCCS[M+H]+168.22730932474
DeepCCS[M-H]-164.20730932474
DeepCCS[M-2H]-201.86230932474
DeepCCS[M+Na]+177.52830932474
AllCCS[M+H]+172.432859911
AllCCS[M+H-H2O]+169.432859911
AllCCS[M+NH4]+175.332859911
AllCCS[M+Na]+176.132859911
AllCCS[M-H]-171.932859911
AllCCS[M+Na-2H]-173.132859911
AllCCS[M+HCOO]-174.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dodecyl butyrateCCCCCCCCCCCCOC(=O)CCC2048.6Standard polar33892256
Dodecyl butyrateCCCCCCCCCCCCOC(=O)CCC1769.4Standard non polar33892256
Dodecyl butyrateCCCCCCCCCCCCOC(=O)CCC1805.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dodecyl butyrate EI-B (Non-derivatized)splash10-059f-9000000000-c02c4e78a0b037a0f45b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dodecyl butyrate EI-B (Non-derivatized)splash10-059f-9000000000-c02c4e78a0b037a0f45b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9600000000-03bb5d2ef606f9e96e612017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecyl butyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dodecyl butyrate 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 - Dodecyl butyrate 10V, Positive-QTOFsplash10-0a4i-4490000000-63d33bb38cc5cc9168832016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl butyrate 20V, Positive-QTOFsplash10-01b9-9810000000-7e50c7fb697b30e7b38a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl butyrate 40V, Positive-QTOFsplash10-0596-9300000000-6db059d81db565ce803a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl butyrate 10V, Negative-QTOFsplash10-0aor-7290000000-9faa2cbf547b03e2f39c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl butyrate 20V, Negative-QTOFsplash10-00kr-9210000000-c2e835ca155b36ad0a752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl butyrate 40V, Negative-QTOFsplash10-014u-9200000000-d1568a7b483a9690e7832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl butyrate 10V, Negative-QTOFsplash10-000i-9020000000-2b4b109a7d15f01a24a72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl butyrate 20V, Negative-QTOFsplash10-000i-9010000000-85008d16bec0fa7b5a232021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl butyrate 40V, Negative-QTOFsplash10-014r-9400000000-3fd2f5943dd1b52bda082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl butyrate 10V, Positive-QTOFsplash10-0ab9-9140000000-97fc2a816bb3796befa22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl butyrate 20V, Positive-QTOFsplash10-05fu-9100000000-bddd2fd66df45317a5ec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dodecyl butyrate 40V, Positive-QTOFsplash10-052f-9000000000-85c2b2cefd147147c2862021-09-24Wishart 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 IDFDB009341
KNApSAcK IDNot Available
Chemspider ID214823
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound245572
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.