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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:46 UTC
Update Date2021-09-14 15:20:35 UTC
HMDB IDHMDB0031834
Secondary Accession Numbers
  • HMDB31834
Metabolite Identification
Common Name(±)-2,6-Dimethyl-5-heptenal
Description(±)-2,6-Dimethyl-5-heptenal, also known as 2,6-dimethylhept-5-en-1-al or 2,6-DMH, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, (±)-2,6-dimethyl-5-heptenal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on (±)-2,6-Dimethyl-5-heptenal.
Structure
Data?1563862178
Synonyms
ValueSource
2,6-Dimethylhept-5-en-1-alHMDB
2,6-DMHHMDB
Dimethyl heptenalHMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name2,6-dimethylhept-5-enal
Traditional Name2,6-dimethylhept-5-en-1-al
CAS Registry NumberNot Available
SMILES
CC(CCC=C(C)C)C=O
InChI Identifier
InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3
InChI KeyYGFGZTXGYTUXBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

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 Solubility1.22 g/LALOGPS
logP10(2.69) g/LALOGPS
logP10(2.52) g/LChemAxon
logS10(-2.1) g/LALOGPS
pKa (Strongest Acidic)15.8ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.26831661259
DarkChem[M-H]-129.73131661259
DeepCCS[M+H]+136.9530932474
DeepCCS[M-H]-134.02730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-2,6-Dimethyl-5-heptenalCC(CCC=C(C)C)C=O1375.5Standard polar33892256
(??)-2,6-Dimethyl-5-heptenalCC(CCC=C(C)C)C=O1027.2Standard non polar33892256
(??)-2,6-Dimethyl-5-heptenalCC(CCC=C(C)C)C=O1045.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(±)-2,6-Dimethyl-5-heptenal,1TMS,isomer #1CC(C)=CCCC(C)=CO[Si](C)(C)C1243.8Semi standard non polar33892256
(±)-2,6-Dimethyl-5-heptenal,1TMS,isomer #1CC(C)=CCCC(C)=CO[Si](C)(C)C1190.1Standard non polar33892256
(±)-2,6-Dimethyl-5-heptenal,1TBDMS,isomer #1CC(C)=CCCC(C)=CO[Si](C)(C)C(C)(C)C1467.8Semi standard non polar33892256
(±)-2,6-Dimethyl-5-heptenal,1TBDMS,isomer #1CC(C)=CCCC(C)=CO[Si](C)(C)C(C)(C)C1400.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2,6-Dimethyl-5-heptenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mo-9100000000-28b15a858f09d2aa89082017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 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 - (±)-2,6-Dimethyl-5-heptenal 10V, Positive-QTOFsplash10-0006-3900000000-2da82b8529c16698d98f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 20V, Positive-QTOFsplash10-006x-9500000000-95c31be6f85df5f92f712016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 40V, Positive-QTOFsplash10-066u-9000000000-75e74275936db91964bb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 10V, Negative-QTOFsplash10-000i-0900000000-6535b26a4dc173aba8552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 20V, Negative-QTOFsplash10-000i-1900000000-d9d215299f25800f3cff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 40V, Negative-QTOFsplash10-0a4i-9100000000-bb1f73bee16c2e4360a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 10V, Negative-QTOFsplash10-000i-0900000000-fcccb062103bea8a0b992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 20V, Negative-QTOFsplash10-0bt9-1900000000-7e6a046f03addba028642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 40V, Negative-QTOFsplash10-06r7-9200000000-4f6257355b116362f5c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 10V, Positive-QTOFsplash10-0b9r-9100000000-e225c2438d6a8f1468822021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 20V, Positive-QTOFsplash10-05o3-9000000000-6990a8e211d5d1a3c30e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2,6-Dimethyl-5-heptenal 40V, Positive-QTOFsplash10-05nf-9000000000-7257c9978d71cbbd91972021-09-23Wishart 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 IDFDB008513
KNApSAcK IDNot Available
Chemspider ID54976
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61016
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.. .