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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:34:31 UTC
Update Date2022-03-07 02:55:42 UTC
HMDB IDHMDB0038291
Secondary Accession Numbers
  • HMDB38291
Metabolite Identification
Common Name2-Propenyl cyclohexanebutanoate
Description2-Propenyl cyclohexanebutanoate 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-Propenyl cyclohexanebutanoate.
Structure
Data?1563863173
Synonyms
ValueSource
2-Propenyl cyclohexanebutanoic acidGenerator
2-Propen-1-yl cyclohexanebutyrateHMDB
Allyl 4-cyclohexylbutyrateHMDB
Allyl cyclohexanebutyrateHMDB
Allyl hexahydrophenylbutyrateHMDB
Cyclohexanebutanoic acid, 2-propen-1-yl esterHMDB
Cyclohexanebutanoic acid, 2-propenyl esterHMDB
Cyclohexanebutyric acid, allyl esterHMDB
Chemical FormulaC13H22O2
Average Molecular Weight210.3126
Monoisotopic Molecular Weight210.161979948
IUPAC Nameprop-2-en-1-yl 4-cyclohexylbutanoate
Traditional Nameprop-2-en-1-yl 4-cyclohexylbutanoate
CAS Registry Number7493-65-4
SMILES
C=CCOC(=O)CCCC1CCCCC1
InChI Identifier
InChI=1S/C13H22O2/c1-2-11-15-13(14)10-6-9-12-7-4-3-5-8-12/h2,12H,1,3-11H2
InChI KeySIIAEMSHVLJRHI-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 homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point104.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility2.24 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.590 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0031 g/LALOGPS
logP4.61ALOGPS
logP3.85ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity61.55 m³·mol⁻¹ChemAxon
Polarizability25.52 ųChemAxon
Number of Rings1ChemAxon
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]+150.00431661259
DarkChem[M-H]-148.45331661259
DeepCCS[M+H]+153.01130932474
DeepCCS[M-H]-150.17230932474
DeepCCS[M-2H]-186.10930932474
DeepCCS[M+Na]+161.64730932474
AllCCS[M+H]+151.732859911
AllCCS[M+H-H2O]+148.032859911
AllCCS[M+NH4]+155.132859911
AllCCS[M+Na]+156.132859911
AllCCS[M-H]-155.832859911
AllCCS[M+Na-2H]-156.732859911
AllCCS[M+HCOO]-157.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propenyl cyclohexanebutanoateC=CCOC(=O)CCCC1CCCCC11905.0Standard polar33892256
2-Propenyl cyclohexanebutanoateC=CCOC(=O)CCCC1CCCCC11510.7Standard non polar33892256
2-Propenyl cyclohexanebutanoateC=CCOC(=O)CCCC1CCCCC11562.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl cyclohexanebutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0036-8900000000-40039cf6be8857a255512017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl cyclohexanebutanoate 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-Propenyl cyclohexanebutanoate 10V, Positive-QTOFsplash10-03dl-7980000000-3ee8647c96213febe5052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 20V, Positive-QTOFsplash10-0006-9300000000-56e530a65280870a58682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 40V, Positive-QTOFsplash10-0006-9100000000-f1bc3c652a31156f5e9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 10V, Negative-QTOFsplash10-0pb9-3970000000-80e3102fa65975b2a9a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 20V, Negative-QTOFsplash10-0gb9-2900000000-4cc920e3a395c1bf367e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 40V, Negative-QTOFsplash10-0k9f-9500000000-4fd1efacd2c571191d8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 10V, Positive-QTOFsplash10-08fr-4930000000-db5280cf0c6bd663ef0d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 20V, Positive-QTOFsplash10-000x-9100000000-adfa9248f91935ecbe522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 40V, Positive-QTOFsplash10-001i-9100000000-131b534ea5e38d5cbfe22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 10V, Negative-QTOFsplash10-0a4i-0290000000-bcac698767a8e4c5ecf22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 20V, Negative-QTOFsplash10-0a4i-3950000000-ea6f65048631f7c28c8e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl cyclohexanebutanoate 40V, Negative-QTOFsplash10-056u-9000000000-aad114c2aaadc7f5a2852021-09-25Wishart 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 IDFDB017620
KNApSAcK IDNot Available
Chemspider ID55334
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61405
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002551
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.