Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:38 UTC
Update Date2023-02-21 17:26:46 UTC
HMDB IDHMDB0038895
Secondary Accession Numbers
  • HMDB38895
Metabolite Identification
Common Name7-Hexyl-2-oxepanone
Description7-Hexyl-2-oxepanone belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. 7-Hexyl-2-oxepanone is a sweet, celery, and fruity tasting compound. Based on a literature review very few articles have been published on 7-Hexyl-2-oxepanone.
Structure
Data?1677000406
Synonyms
ValueSource
6-HexylhexanolideHMDB
6-Hydroxydodecanoic acid epsilon-lactoneHMDB
7-Hexyl-2-oxepanone, 9ci, 8ciHMDB
7-Hexyloxepan-2-oneHMDB
e-DodecalactoneHMDB
epsilon-DodecalactoneHMDB
epsilon-Hydroxydodecanoic acid lactoneHMDB
FEMA 3610HMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name7-hexyloxepan-2-one
Traditional Name7-hexyloxepan-2-one
CAS Registry Number142285-19-6
SMILES
CCCCCCC1CCCCC(=O)O1
InChI Identifier
InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3
InChI KeyFRTMRFCNTDDSOB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassNot Available
Direct ParentLactones
Alternative Parents
Substituents
  • Caprolactone
  • Oxepane
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP4.21ALOGPS
logP3.76ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.86 m³·mol⁻¹ChemAxon
Polarizability24.38 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]+148.04231661259
DarkChem[M-H]-144.32231661259
DeepCCS[M+H]+153.21930932474
DeepCCS[M-H]-149.37730932474
DeepCCS[M-2H]-187.02230932474
DeepCCS[M+Na]+162.3630932474
AllCCS[M+H]+149.632859911
AllCCS[M+H-H2O]+145.532859911
AllCCS[M+NH4]+153.432859911
AllCCS[M+Na]+154.532859911
AllCCS[M-H]-153.632859911
AllCCS[M+Na-2H]-154.532859911
AllCCS[M+HCOO]-155.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Hexyl-2-oxepanoneCCCCCCC1CCCCC(=O)O12362.5Standard polar33892256
7-Hexyl-2-oxepanoneCCCCCCC1CCCCC(=O)O11530.5Standard non polar33892256
7-Hexyl-2-oxepanoneCCCCCCC1CCCCC(=O)O11625.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hexyl-2-oxepanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-06di-9500000000-b2571d73f2d25daea4942017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hexyl-2-oxepanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hexyl-2-oxepanone 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 - 7-Hexyl-2-oxepanone 10V, Positive-QTOFsplash10-0002-0900000000-3851b0ad3ae24975cc262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 20V, Positive-QTOFsplash10-0002-7900000000-4425a4e6ed8a83ed63c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 40V, Positive-QTOFsplash10-052f-9200000000-7aba52cb8699d35f8def2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 10V, Negative-QTOFsplash10-0002-0900000000-59313ce76d1b26c7d0962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 20V, Negative-QTOFsplash10-0f6t-1900000000-199b80314726f88a962c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 40V, Negative-QTOFsplash10-0a4l-9300000000-0a3d103702ff4c40b47e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 10V, Negative-QTOFsplash10-0002-0900000000-e1c4c7edfac216993e062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 20V, Negative-QTOFsplash10-0002-3900000000-a4c621654ec7e10904b02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 40V, Negative-QTOFsplash10-054o-5900000000-5e92af218519da128c032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 10V, Positive-QTOFsplash10-0002-4900000000-b5553461a1d7076ded802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 20V, Positive-QTOFsplash10-052g-9400000000-ccd7058e581f943a89382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 40V, Positive-QTOFsplash10-0006-9100000000-8de8dbe86b0da0f98d102021-09-25Wishart 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
  • 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 IDFDB018358
KNApSAcK IDNot Available
Chemspider ID55710
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61835
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .