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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:09:18 UTC
Update Date2023-02-21 17:28:25 UTC
HMDB IDHMDB0040595
Secondary Accession Numbers
  • HMDB40595
Metabolite Identification
Common NameAllyl cyclohexylacetate
DescriptionAllyl cyclohexylacetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Allyl cyclohexylacetate is a sweet, apricot, and fruity tasting compound. Based on a literature review very few articles have been published on Allyl cyclohexylacetate.
Structure
Data?1677000505
Synonyms
ValueSource
Allyl cyclohexylacetic acidGenerator
1,3,4-Thiadiazol-2-amineHMDB
1,3,4-Thiadiazole, 2-aminoHMDB
1,3,4-Thiadiazole-2-ylamineHMDB
2-amino-1,3,4-ThiadiazoleHMDB
2-amino-1-Thia-3,4-diazoleHMDB
2-AminothiadiazoleHMDB
a-TdaHMDB
ADTAHMDB
AminothiadazoleHMDB
AminothiadiazoleHMDB
ATDAHMDB
FEMA 2023HMDB
Prop-2-en-1-yl 2-cyclohexylacetic acidGenerator
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Nameprop-2-en-1-yl 2-cyclohexylacetate
Traditional Nameprop-2-en-1-yl 2-cyclohexylacetate
CAS Registry Number4728-82-9
SMILES
C=CCOC(=O)CC1CCCCC1
InChI Identifier
InChI=1S/C11H18O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2,10H,1,3-9H2
InChI KeyUECFOOSFSUDPOR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point60.00 to 63.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility21.44 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.585 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP3.56ALOGPS
logP2.96ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.35 m³·mol⁻¹ChemAxon
Polarizability21.13 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]+142.33631661259
DarkChem[M-H]-138.31531661259
DeepCCS[M+H]+147.59830932474
DeepCCS[M-H]-144.83530932474
DeepCCS[M-2H]-180.92730932474
DeepCCS[M+Na]+156.44830932474
AllCCS[M+H]+143.132859911
AllCCS[M+H-H2O]+139.132859911
AllCCS[M+NH4]+146.832859911
AllCCS[M+Na]+147.932859911
AllCCS[M-H]-146.132859911
AllCCS[M+Na-2H]-147.232859911
AllCCS[M+HCOO]-148.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Allyl cyclohexylacetateC=CCOC(=O)CC1CCCCC11710.5Standard polar33892256
Allyl cyclohexylacetateC=CCOC(=O)CC1CCCCC11312.1Standard non polar33892256
Allyl cyclohexylacetateC=CCOC(=O)CC1CCCCC11338.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Allyl cyclohexylacetate EI-B (Non-derivatized)splash10-0k96-9100000000-a884ffab5fd7582cb8c72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Allyl cyclohexylacetate EI-B (Non-derivatized)splash10-0k96-9100000000-a884ffab5fd7582cb8c72018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl cyclohexylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9200000000-ece326d9be65535755dc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl cyclohexylacetate 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 cyclohexylacetate 10V, Positive-QTOFsplash10-001l-6900000000-89b1ce2221d5c2ef018b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 20V, Positive-QTOFsplash10-0006-9200000000-7c8b416888098d169f1b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 40V, Positive-QTOFsplash10-0006-9000000000-835c8455d546dddcc2122016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 10V, Negative-QTOFsplash10-0089-2900000000-08c229149fa84f6493c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 20V, Negative-QTOFsplash10-006x-5900000000-229db056ab376fc6112a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 40V, Negative-QTOFsplash10-05a7-9300000000-00f68cab18fda3e4f4892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 10V, Positive-QTOFsplash10-001i-9400000000-7947a66bdc1f6ed5e51a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 20V, Positive-QTOFsplash10-000x-9200000000-1c7893db359ff95d615b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 40V, Positive-QTOFsplash10-055b-9100000000-d7971e4b3830aaa5f0fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 10V, Negative-QTOFsplash10-001i-0900000000-915b5d957110a3fb33e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 20V, Negative-QTOFsplash10-000x-9800000000-1aef540128726b26f8972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl cyclohexylacetate 40V, Negative-QTOFsplash10-002f-9000000000-bab1bdd4b5f30f0134ea2021-09-22Wishart 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
  • 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 IDFDB020381
KNApSAcK IDNot Available
Chemspider ID10774173
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22034852
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .