Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:33 UTC
Update Date2022-03-07 02:53:13 UTC
HMDB IDHMDB0032065
Secondary Accession Numbers
  • HMDB32065
Metabolite Identification
Common NameButyl dodecanoate
DescriptionButyl dodecanoate 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 Butyl dodecanoate.
Structure
Data?1563862214
Synonyms
ValueSource
Butyl dodecanoic acidGenerator
Butyl dodecylateHMDB
Butyl laurateHMDB
BYTYL laurateHMDB
Dodecanoic acid, butyl esterHMDB
FEMA 2206HMDB
Lauric acid butyl esterHMDB
Lauric acid N-butyl esterHMDB
Lauric acid, butyl esterHMDB
Lauric acid, butyl ester (8ci)HMDB
N-Butyl laurateHMDB
N-Butyl N-dodecanoateHMDB
Chemical FormulaC16H32O2
Average Molecular Weight256.4241
Monoisotopic Molecular Weight256.240230268
IUPAC Namebutyl dodecanoate
Traditional Namedodecanoic acid, butyl ester
CAS Registry Number106-18-3
SMILES
CCCCCCCCCCCC(=O)OCCCC
InChI Identifier
InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3
InChI KeyNDKYEUQMPZIGFN-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
  • 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 DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-7 °CNot Available
Boiling Point180.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility0.06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.51Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00021 g/LALOGPS
logP6.61ALOGPS
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
Polarizability34.13 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]+166.61131661259
DarkChem[M-H]-166.94531661259
DeepCCS[M+H]+167.6130932474
DeepCCS[M-H]-163.83330932474
DeepCCS[M-2H]-201.13730932474
DeepCCS[M+Na]+176.80230932474
AllCCS[M+H]+172.532859911
AllCCS[M+H-H2O]+169.532859911
AllCCS[M+NH4]+175.432859911
AllCCS[M+Na]+176.232859911
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
Butyl dodecanoateCCCCCCCCCCCC(=O)OCCCC2055.7Standard polar33892256
Butyl dodecanoateCCCCCCCCCCCC(=O)OCCCC1759.3Standard non polar33892256
Butyl dodecanoateCCCCCCCCCCCC(=O)OCCCC1809.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)splash10-0pi3-9300000000-c69c8d7d991a186697702017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)splash10-0a4i-9100000000-f8ef34610b7e423470352017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)splash10-0a4i-9110000000-fddb478401344cb3bb382017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)splash10-0a4i-9210000000-0efb09ae5eb5ef1953262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)splash10-0a4i-9210000000-0efb09ae5eb5ef1953262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)splash10-0pi3-9300000000-c69c8d7d991a186697702018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)splash10-0a4i-9100000000-f8ef34610b7e423470352018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)splash10-0a4i-9110000000-fddb478401344cb3bb382018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)splash10-0a4i-9210000000-0efb09ae5eb5ef1953262018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl dodecanoate EI-B (Non-derivatized)splash10-0a4i-9210000000-0efb09ae5eb5ef1953262018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9710000000-c7998f26f0fad048d3d22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl dodecanoate 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 - Butyl dodecanoate 10V, Positive-QTOFsplash10-0a4i-1490000000-2c81b3781fd739d6d0502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl dodecanoate 20V, Positive-QTOFsplash10-0a59-7920000000-f97a8184a60d869002182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl dodecanoate 40V, Positive-QTOFsplash10-0a4l-9200000000-09176413b12e9edbac9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl dodecanoate 10V, Negative-QTOFsplash10-0a59-1890000000-ca8c46638ff4711f75932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl dodecanoate 20V, Negative-QTOFsplash10-0532-2910000000-c2373748a1e4ef6982ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl dodecanoate 40V, Negative-QTOFsplash10-0a5c-9700000000-643898e5cf07899d06ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl dodecanoate 10V, Negative-QTOFsplash10-0a4i-0490000000-c4e8232834ffe53a47bd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl dodecanoate 20V, Negative-QTOFsplash10-0a4i-2890000000-19f6291a7bc2ca5099eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl dodecanoate 40V, Negative-QTOFsplash10-052g-3900000000-24474df49bb47731cd782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl dodecanoate 10V, Positive-QTOFsplash10-0a4i-4390000000-259718407bd601785d912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl dodecanoate 20V, Positive-QTOFsplash10-0a4i-9310000000-15a767cbfcdfce21d51b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl dodecanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-99b9675cf8fdf573d37a2021-09-22Wishart 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 IDFDB008774
KNApSAcK IDC00035550
Chemspider ID54975
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61015
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013551
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.