Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:50 UTC
Update Date2021-10-13 06:17:31 UTC
HMDB IDHMDB0031684
Secondary Accession Numbers
  • HMDB31684
Metabolite Identification
Common Name2-Methyloctanal
Description2-Methyloctanal 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. Based on a literature review very few articles have been published on 2-Methyloctanal.
Structure
Data?1563862156
Synonyms
ValueSource
2-Methyl-octanalHMDB
2-MethyloctanaldehydeHMDB
alpha-MethyloctanalHMDB
FEMA 2727HMDB
Methyl hexyl acetaldehydeHMDB
MethylhexylacetaldehydeHMDB
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Name2-methyloctanal
Traditional Nameoctanal, 2-methyl-
CAS Registry Number7786-29-0
SMILES
CCCCCCC(C)C=O
InChI Identifier
InChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3
InChI KeyZKPFRIDJMMOODR-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 DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point82.00 to 83.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility152.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.305 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.073 g/LALOGPS
logP10(3.43) g/LALOGPS
logP10(3.08) g/LChemAxon
logS10(-3.3) g/LALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.92 m³·mol⁻¹ChemAxon
Polarizability18.28 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]+134.92831661259
DarkChem[M-H]-129.7231661259
DeepCCS[M+H]+142.28130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethyloctanalCCCCCCC(C)C=O1347.5Standard polar33892256
2-MethyloctanalCCCCCCC(C)C=O1036.4Standard non polar33892256
2-MethyloctanalCCCCCCC(C)C=O1052.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyloctanal,1TMS,isomer #1CCCCCCC(C)=CO[Si](C)(C)C1260.0Semi standard non polar33892256
2-Methyloctanal,1TMS,isomer #1CCCCCCC(C)=CO[Si](C)(C)C1204.0Standard non polar33892256
2-Methyloctanal,1TBDMS,isomer #1CCCCCCC(C)=CO[Si](C)(C)C(C)(C)C1476.3Semi standard non polar33892256
2-Methyloctanal,1TBDMS,isomer #1CCCCCCC(C)=CO[Si](C)(C)C(C)(C)C1398.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyloctanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9100000000-bb8a6d374b956a4188ec2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyloctanal 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-Methyloctanal 10V, Positive-QTOFsplash10-0006-1900000000-05099fa0f8eaf216237f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctanal 20V, Positive-QTOFsplash10-0006-9500000000-941ca338a26805d516542016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctanal 40V, Positive-QTOFsplash10-052f-9000000000-7d343eaccde6e1508adb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctanal 10V, Negative-QTOFsplash10-0006-0900000000-abd56dad41897097fbb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctanal 20V, Negative-QTOFsplash10-0006-1900000000-86f3358d74a3cfc7c1b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctanal 40V, Negative-QTOFsplash10-0a4l-9100000000-07043f4dbda634ca2dce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctanal 10V, Positive-QTOFsplash10-05tf-9000000000-dc682417b7a8ab677ea82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctanal 20V, Positive-QTOFsplash10-052f-9000000000-fe6d8e9b1a7615c5fcec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctanal 40V, Positive-QTOFsplash10-052f-9000000000-b186e8dbc0075bf1fde32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctanal 10V, Negative-QTOFsplash10-0006-0900000000-5aa20d580cdbecb376802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctanal 20V, Negative-QTOFsplash10-03dl-0900000000-6a8b3d5acf06332ba8a92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctanal 40V, Negative-QTOFsplash10-0a4i-9000000000-578c0695f68bc981f89e2021-09-23Wishart 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 IDFDB008345
KNApSAcK IDNot Available
Chemspider ID22986
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24583
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032811
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.. .