Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:27:29 UTC
Update Date2023-02-21 17:24:19 UTC
HMDB IDHMDB0034581
Secondary Accession Numbers
  • HMDB34581
Metabolite Identification
Common Name2-Hexenyl butanoate
Description2-Hexenyl butanoate 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 2-Hexenyl butanoate.
Structure
Data?1677000259
Synonyms
ValueSource
2-Hexenyl butanoic acidGenerator
(2E)-2-Hexenyl butyrateHMDB
(e)-2-Hexen-1-ol, butanoateHMDB
(e)-2-Hexenyl butanoateHMDB
(e)-2-Hexenyl butyrateHMDB
2-Hexenyl ester(Z)-butanoic acidHMDB
FEMA 3926HMDB
trans-2-Hexenyl butanoateHMDB
trans-2-Hexenyl butyrateHMDB
trans-2-Hexenyl N-butyrateHMDB
trans-2-HEXENYLBUTYRATEHMDB
(e)-2-Hexenyl butyric acidGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name(2E)-hex-2-en-1-yl butanoate
Traditional Name(2E)-hex-2-en-1-yl butanoate
CAS Registry Number53398-83-7
SMILES
CCC\C=C\COC(=O)CCC
InChI Identifier
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChI KeyPCGACKLJNBBQGM-VOTSOKGWSA-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 Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point191.00 to 193.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility52.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.636 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP3.28ALOGPS
logP3.07ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.68 m³·mol⁻¹ChemAxon
Polarizability20.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.2831661259
DarkChem[M-H]-138.93831661259
DeepCCS[M+H]+140.23730932474
DeepCCS[M-H]-137.1330932474
DeepCCS[M-2H]-174.06530932474
DeepCCS[M+Na]+149.5530932474
AllCCS[M+H]+143.632859911
AllCCS[M+H-H2O]+139.832859911
AllCCS[M+NH4]+147.132859911
AllCCS[M+Na]+148.232859911
AllCCS[M-H]-144.432859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-148.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hexenyl butanoateCCC\C=C\COC(=O)CCC1465.5Standard polar33892256
2-Hexenyl butanoateCCC\C=C\COC(=O)CCC1158.4Standard non polar33892256
2-Hexenyl butanoateCCC\C=C\COC(=O)CCC1220.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Hexenyl butanoate EI-B (Non-derivatized)splash10-00dl-9000000000-6614b9e4dedf9d8304ca2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Hexenyl butanoate EI-B (Non-derivatized)splash10-00dl-9000000000-6614b9e4dedf9d8304ca2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexenyl butanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00gl-9100000000-7dc96cbf729eb1adc16f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexenyl 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 - 2-Hexenyl butanoate 10V, Positive-QTOFsplash10-00di-9700000000-d9bfeec3622ea5da2ec72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 20V, Positive-QTOFsplash10-001i-9100000000-1385fa93611a6ddbc0a82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 40V, Positive-QTOFsplash10-052f-9000000000-bb60da36cb62f72a4e552016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 10V, Negative-QTOFsplash10-014i-9600000000-50e37b36e55c95d124a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 20V, Negative-QTOFsplash10-014r-9100000000-75d2ad3ff9f83bae87592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 40V, Negative-QTOFsplash10-014l-9000000000-2e0ff834e4a91efcf0a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 10V, Positive-QTOFsplash10-053u-9000000000-a1c5aefd2ba9dba7f6862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 20V, Positive-QTOFsplash10-0a4l-9000000000-372c53acbc3048c821b62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-69a4a9bc438bfcc48c8c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 10V, Negative-QTOFsplash10-014r-9400000000-195f8d58bff7814deb0b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 20V, Negative-QTOFsplash10-00kr-9000000000-6f4f78a084f216a399b62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexenyl butanoate 40V, Negative-QTOFsplash10-066u-9000000000-a47870f64c4f74830e982021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB013094
KNApSAcK IDC00035767
Chemspider ID4509341
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352461
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026691
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.