Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:33:02 UTC
Update Date2022-03-07 02:55:16 UTC
HMDB IDHMDB0037312
Secondary Accession Numbers
  • HMDB37312
Metabolite Identification
Common NameDecyl butanoate
DescriptionDecyl butanoate 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 significant number of articles have been published on Decyl butanoate.
Structure
Data?1563863009
Synonyms
ValueSource
Decyl butanoic acidGenerator
Butanoic acid, decyl esterHMDB
Butyric acid, decyl esterHMDB
Butyric acid, decyl ester (8ci)HMDB
Decyl butyrateHMDB
FEMA 2368HMDB
N-Decyl butanoateHMDB
NavanHMDB
NavaneHMDB
NavaronHMDB
OrbinamonHMDB
ThiothixeneHMDB
ThiothixineHMDB
TiotixeneHMDB
Decyl butyric acidGenerator
Chemical FormulaC14H28O2
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
IUPAC Namedecyl butanoate
Traditional Namedecyl butanoate
CAS Registry Number5454-09-1
SMILES
CCCCCCCCCCOC(=O)CCC
InChI Identifier
InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h3-13H2,1-2H3
InChI KeyPUCQHFICPFUPKW-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 Point134.00 to 135.00 °C. @ 8.00 mm HgThe Good Scents Company Information System
Water Solubility0.36 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.880 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.001 g/LALOGPS
logP5.81ALOGPS
logP5.06ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.12 m³·mol⁻¹ChemAxon
Polarizability29.96 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]+158.00931661259
DarkChem[M-H]-156.75931661259
DeepCCS[M+H]+161.27630932474
DeepCCS[M-H]-157.25730932474
DeepCCS[M-2H]-195.1330932474
DeepCCS[M+Na]+170.79530932474
AllCCS[M+H]+162.932859911
AllCCS[M+H-H2O]+159.632859911
AllCCS[M+NH4]+165.932859911
AllCCS[M+Na]+166.832859911
AllCCS[M-H]-163.432859911
AllCCS[M+Na-2H]-164.632859911
AllCCS[M+HCOO]-166.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Decyl butanoateCCCCCCCCCCOC(=O)CCC1826.8Standard polar33892256
Decyl butanoateCCCCCCCCCCOC(=O)CCC1573.6Standard non polar33892256
Decyl butanoateCCCCCCCCCCOC(=O)CCC1608.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Decyl butanoate EI-B (Non-derivatized)splash10-0596-9000000000-0df1e256ba0a8d996fad2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decyl butanoate EI-B (Non-derivatized)splash10-0596-9000000000-0df1e256ba0a8d996fad2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decyl butanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9400000000-5889aeea27828b47754d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decyl butanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decyl butanoate 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 - Decyl butanoate 10V, Negative-QTOFsplash10-00or-8390000000-9c82f361d8cfb4419a012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl butanoate 20V, Negative-QTOFsplash10-00kr-9210000000-8bd666291436d8eebee12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl butanoate 40V, Negative-QTOFsplash10-00ko-9200000000-ecf2003911c6671b9d772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl butanoate 10V, Negative-QTOFsplash10-004r-8290000000-1dbc81883664364b2e092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl butanoate 20V, Negative-QTOFsplash10-0570-9430000000-8ceefd652fc512e129222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl butanoate 40V, Negative-QTOFsplash10-066r-9300000000-6373eecb25a9644d85fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl butanoate 10V, Positive-QTOFsplash10-004i-4490000000-a9f489a811d9b2b38dd12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl butanoate 20V, Positive-QTOFsplash10-006x-9710000000-88964c77cf6263fb8e292016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl butanoate 40V, Positive-QTOFsplash10-0006-9200000000-eb61640edf6609c689ea2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl butanoate 10V, Positive-QTOFsplash10-00g0-9110000000-6c945dde5fc8cdb004d52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl butanoate 20V, Positive-QTOFsplash10-05fr-9000000000-644734c41707478bbeda2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl butanoate 40V, Positive-QTOFsplash10-052f-9000000000-1955fcbaf9a22e0106cb2021-09-25Wishart 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 IDFDB016331
KNApSAcK IDC00053973
Chemspider ID199704
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound229387
PDB IDNot Available
ChEBI ID23580
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017901
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.