Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:16:21 UTC
Update Date2023-02-21 17:24:13 UTC
HMDB IDHMDB0034427
Secondary Accession Numbers
  • HMDB34427
Metabolite Identification
Common NameCyclohexyl butanoate
DescriptionCyclohexyl 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 Cyclohexyl butanoate.
Structure
Data?1677000253
Synonyms
ValueSource
Cyclohexyl butanoic acidGenerator
Butanoic acid, cyclohexyl esterHMDB
Butyric acid, cyclohexyl esterHMDB
Cyclohexanol butanoateHMDB
Cyclohexanyl butyrateHMDB
Cyclohexyl butyrateHMDB
Cyclohexyl N-butyrateHMDB
Cyclohexyl-N-butyrateHMDB
FEMA 2351HMDB
N-Butyric acid cyclohexyl esterHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Namecyclohexyl butanoate
Traditional Namecyclohexyl butanoate
CAS Registry Number1551-44-6
SMILES
CCCC(=O)OC1CCCCC1
InChI Identifier
InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3
InChI KeyVZHUBBUZNIULNM-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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point212.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.267 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.04ALOGPS
logP2.87ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.65 m³·mol⁻¹ChemAxon
Polarizability20.2 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]+138.66331661259
DarkChem[M-H]-138.00131661259
DeepCCS[M+H]+143.74230932474
DeepCCS[M-H]-140.60230932474
DeepCCS[M-2H]-177.3430932474
DeepCCS[M+Na]+152.73230932474
AllCCS[M+H]+141.532859911
AllCCS[M+H-H2O]+137.532859911
AllCCS[M+NH4]+145.232859911
AllCCS[M+Na]+146.332859911
AllCCS[M-H]-141.632859911
AllCCS[M+Na-2H]-143.032859911
AllCCS[M+HCOO]-144.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cyclohexyl butanoateCCCC(=O)OC1CCCCC11547.7Standard polar33892256
Cyclohexyl butanoateCCCC(=O)OC1CCCCC11235.0Standard non polar33892256
Cyclohexyl butanoateCCCC(=O)OC1CCCCC11231.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)splash10-008l-9000000000-d3da9d578d4b3ffd657f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)splash10-007x-9000000000-14210e7987483ed122842017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)splash10-008i-9000000000-b7e7f9b829c5922b36482017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)splash10-008l-9000000000-d3da9d578d4b3ffd657f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)splash10-007x-9000000000-14210e7987483ed122842018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Cyclohexyl butanoate EI-B (Non-derivatized)splash10-008i-9000000000-b7e7f9b829c5922b36482018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexyl butanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-008c-9100000000-c0e7bade1cfd4dd14b002017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclohexyl 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 - Cyclohexyl butanoate 10V, Positive-QTOFsplash10-00di-6900000000-3b913848df0857420d2d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl butanoate 20V, Positive-QTOFsplash10-0ul0-9300000000-4dfab225507f3e06e23b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl butanoate 40V, Positive-QTOFsplash10-052f-9000000000-1ecc2ac1e5181b2becc52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl butanoate 10V, Negative-QTOFsplash10-014i-6900000000-5b325ffc81704930d0e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl butanoate 20V, Negative-QTOFsplash10-00kb-9200000000-0c8fc855eef68f61625e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl butanoate 40V, Negative-QTOFsplash10-0002-9000000000-cb1a6cc7f8d42dd837d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl butanoate 10V, Positive-QTOFsplash10-001i-9000000000-b3bb95e47d701f356c942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl butanoate 20V, Positive-QTOFsplash10-000x-9000000000-510f69010efa9aef7d792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl butanoate 40V, Positive-QTOFsplash10-001l-9000000000-cdf2a9a476daa43074752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl butanoate 10V, Negative-QTOFsplash10-0002-9100000000-5c9442cf81d189de1adb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl butanoate 20V, Negative-QTOFsplash10-0002-9000000000-abd458288d2de8b4ba692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclohexyl butanoate 40V, Negative-QTOFsplash10-0002-9000000000-dc0222aba3835b8617f22021-09-25Wishart 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 IDFDB012825
KNApSAcK IDNot Available
Chemspider ID213165
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound243783
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017411
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.