Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:36:43 UTC
Update Date2022-03-07 02:55:18 UTC
HMDB IDHMDB0037369
Secondary Accession Numbers
  • HMDB37369
Metabolite Identification
Common NameButyl 2-decenoate
DescriptionButyl 2-decenoate 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 2-decenoate.
Structure
Data?1563863018
Synonyms
ValueSource
Butyl 2-decenoic acidGenerator
2-Decenoic acid, butyl esterHMDB
Butyl decylenateHMDB
FEMA 2194HMDB
Chemical FormulaC14H26O2
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
IUPAC Namebutyl (2E)-dec-2-enoate
Traditional Namebutyl (2E)-dec-2-enoate
CAS Registry Number7492-45-7
SMILES
CCCCCCC\C=C\C(=O)OCCCC
InChI Identifier
InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h11-12H,3-10,13H2,1-2H3/b12-11+
InChI KeyDTCZJIDFDTTXSG-VAWYXSNFSA-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
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point290.00 to 291.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.57 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.882 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP5.68ALOGPS
logP5.29ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity69.21 m³·mol⁻¹ChemAxon
Polarizability28.68 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]+160.35331661259
DarkChem[M-H]-157.42631661259
DeepCCS[M+H]+159.37630932474
DeepCCS[M-H]-156.99230932474
DeepCCS[M-2H]-192.51730932474
DeepCCS[M+Na]+168.18130932474
AllCCS[M+H]+161.232859911
AllCCS[M+H-H2O]+157.832859911
AllCCS[M+NH4]+164.332859911
AllCCS[M+Na]+165.232859911
AllCCS[M-H]-162.132859911
AllCCS[M+Na-2H]-163.432859911
AllCCS[M+HCOO]-164.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butyl 2-decenoateCCCCCCC\C=C\C(=O)OCCCC1936.7Standard polar33892256
Butyl 2-decenoateCCCCCCC\C=C\C(=O)OCCCC1600.4Standard non polar33892256
Butyl 2-decenoateCCCCCCC\C=C\C(=O)OCCCC1673.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Butyl 2-decenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pb9-9600000000-1c092ece3eca0ba5af2a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl 2-decenoate 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 2-decenoate 10V, Positive-QTOFsplash10-004i-0590000000-5df95a36eb3ac42498432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-decenoate 20V, Positive-QTOFsplash10-0m29-6910000000-6dcb67bb4d602f8a0bd52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-decenoate 40V, Positive-QTOFsplash10-0a4l-9100000000-04fba48e0cfec4e44c902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-decenoate 10V, Negative-QTOFsplash10-0fb9-1890000000-9ddbe55a6af754220d932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-decenoate 20V, Negative-QTOFsplash10-0gdi-1910000000-875d1109ac094f189fe32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-decenoate 40V, Negative-QTOFsplash10-0ukc-6900000000-a20085c1cc1fe5a6d96a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-decenoate 10V, Negative-QTOFsplash10-004i-1290000000-a9b0d82b18489c1f2ed92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-decenoate 20V, Negative-QTOFsplash10-004i-3980000000-5f175fb7cffa83b7b84a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-decenoate 40V, Negative-QTOFsplash10-00di-6900000000-72e02114759910761a7a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-decenoate 10V, Positive-QTOFsplash10-004i-9760000000-23dc864509d83f08961e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-decenoate 20V, Positive-QTOFsplash10-0a4i-9100000000-3a7a96cb757dd510fb2b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl 2-decenoate 40V, Positive-QTOFsplash10-0a4l-9000000000-94b4527d4340f3b571fc2021-09-24Wishart 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 IDFDB016402
KNApSAcK IDNot Available
Chemspider ID4576427
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463906
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013301
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.