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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:40 UTC
Update Date2023-02-21 17:27:53 UTC
HMDB IDHMDB0040206
Secondary Accession Numbers
  • HMDB40206
Metabolite Identification
Common NameAllyl 3-cyclohexylpropionate
DescriptionAllyl 3-cyclohexylpropionate 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 Allyl 3-cyclohexylpropionate.
Structure
Data?1677000473
Synonyms
ValueSource
2-Propenyl 3-cyclohexylpropanoateKegg
2-Propenyl 3-cyclohexylpropanoic acidGenerator
Allyl 3-cyclohexylpropionic acidGenerator
2-Propenyl cyclohexanepropanoateHMDB
3-Allylcyclohexyl propionateHMDB
Allyl 3-cyclohexylpropanoateHMDB
Allyl beta-cyclohexylpropionateHMDB
Allyl cyclohexanepropionateHMDB
Allyl cyclohexylpropanoateHMDB
Allyl cyclohexylpropionateHMDB
Allyl hexahydrophenylpropionateHMDB
AnanolideHMDB
FEMA 2026HMDB
Chemical FormulaC12H20O2
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
IUPAC Nameprop-2-en-1-yl 3-cyclohexylpropanoate
Traditional Nameallyl cyclohexylpropionate
CAS Registry Number2705-87-5
SMILES
C=CCOC(=O)CCC1CCCCC1
InChI Identifier
InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2
InChI KeyTWXUTZNBHUWMKJ-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 Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point91.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility6.95 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.081 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0082 g/LALOGPS
logP4.14ALOGPS
logP3.4ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.95 m³·mol⁻¹ChemAxon
Polarizability23.48 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]+146.33831661259
DarkChem[M-H]-143.52131661259
DeepCCS[M+H]+149.88530932474
DeepCCS[M-H]-147.18830932474
DeepCCS[M-2H]-182.86730932474
DeepCCS[M+Na]+158.15130932474
AllCCS[M+H]+147.432859911
AllCCS[M+H-H2O]+143.632859911
AllCCS[M+NH4]+151.032859911
AllCCS[M+Na]+152.032859911
AllCCS[M-H]-151.032859911
AllCCS[M+Na-2H]-152.032859911
AllCCS[M+HCOO]-153.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Allyl 3-cyclohexylpropionateC=CCOC(=O)CCC1CCCCC11813.9Standard polar33892256
Allyl 3-cyclohexylpropionateC=CCOC(=O)CCC1CCCCC11412.7Standard non polar33892256
Allyl 3-cyclohexylpropionateC=CCOC(=O)CCC1CCCCC11447.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Allyl 3-cyclohexylpropionate EI-B (Non-derivatized)splash10-052g-9200000000-fdd005bfa4f1e00b05472017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allyl 3-cyclohexylpropionate EI-B (Non-derivatized)splash10-052g-9200000000-fdd005bfa4f1e00b05472018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl 3-cyclohexylpropionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01po-9700000000-00cd59da61f87578b9c42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl 3-cyclohexylpropionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl 3-cyclohexylpropionate 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 - Allyl 3-cyclohexylpropionate 10V, Positive-QTOFsplash10-0005-5900000000-d01a73fdd945c3cf736c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 20V, Positive-QTOFsplash10-0006-9300000000-d730f74a5868cf8726c12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 40V, Positive-QTOFsplash10-0006-9000000000-36eefc538d8ae6c3f25f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 10V, Negative-QTOFsplash10-000b-1900000000-0c27f48b838734a3005a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 20V, Negative-QTOFsplash10-0a4r-3900000000-4b86e4bfcc8d70865afc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 40V, Negative-QTOFsplash10-052u-9400000000-afb88c71b299224f4ce42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 10V, Negative-QTOFsplash10-052b-0900000000-d90b49d02e542edc35b72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 20V, Negative-QTOFsplash10-0a4j-4900000000-1361cdb912ebe5872b622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 40V, Negative-QTOFsplash10-056u-9300000000-9aad5528b4fbd90776802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 10V, Positive-QTOFsplash10-0002-9800000000-451e5fe35c9b1d674b482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 20V, Positive-QTOFsplash10-0537-9300000000-a811487f9fc5ffa625f72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl 3-cyclohexylpropionate 40V, Positive-QTOFsplash10-001m-9200000000-0556f8facfcd6347e2942021-09-24Wishart 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 IDFDB019918
KNApSAcK IDNot Available
Chemspider ID16654
KEGG Compound IDC12306
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17617
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000322
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.