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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:04 UTC
Update Date2023-02-21 17:21:16 UTC
HMDB IDHMDB0031730
Secondary Accession Numbers
  • HMDB31730
Metabolite Identification
Common Name3,5,5-Trimethylhexanal
Description3,5,5-Trimethylhexanal 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 a significant number of articles have been published on 3,5,5-Trimethylhexanal.
Structure
Data?1677000076
Synonyms
ValueSource
3,5,5-Trimethl-hexanalHMDB
3,5,5-Trimethyl N-hexanalHMDB
3,5,5-Trimethyl-hexanalHMDB
3,5,5-TrimethylcapronaldehydeHMDB
FEMA 3524HMDB
IsononylaldehydeHMDB
IsonylaldehydeHMDB
Tert-butylisopentanalHMDB
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Name3,5,5-trimethylhexanal
Traditional Namehexanal, 3,5,5-trimethyl-
CAS Registry Number5435-64-3
SMILES
CC(CC=O)CC(C)(C)C
InChI Identifier
InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
InChI KeyWTPYRCJDOZVZON-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
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point< -60 °CNot Available
Boiling Point67.00 to 68.00 °C. @ 2.50 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.051 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.085 g/LALOGPS
logP3.51ALOGPS
logP2.53ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.07ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.72 m³·mol⁻¹ChemAxon
Polarizability17.58 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]+132.49731661259
DarkChem[M-H]-129.9831661259
DeepCCS[M+H]+138.22930932474
DeepCCS[M-H]-134.78630932474
DeepCCS[M-2H]-171.77430932474
DeepCCS[M+Na]+147.31230932474
AllCCS[M+H]+132.932859911
AllCCS[M+H-H2O]+128.932859911
AllCCS[M+NH4]+136.632859911
AllCCS[M+Na]+137.732859911
AllCCS[M-H]-135.632859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-140.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5,5-TrimethylhexanalCC(CC=O)CC(C)(C)C1231.4Standard polar33892256
3,5,5-TrimethylhexanalCC(CC=O)CC(C)(C)C941.4Standard non polar33892256
3,5,5-TrimethylhexanalCC(CC=O)CC(C)(C)C980.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5,5-Trimethylhexanal,1TMS,isomer #1CC(C=CO[Si](C)(C)C)CC(C)(C)C1166.7Semi standard non polar33892256
3,5,5-Trimethylhexanal,1TMS,isomer #1CC(C=CO[Si](C)(C)C)CC(C)(C)C1131.5Standard non polar33892256
3,5,5-Trimethylhexanal,1TBDMS,isomer #1CC(C=CO[Si](C)(C)C(C)(C)C)CC(C)(C)C1372.0Semi standard non polar33892256
3,5,5-Trimethylhexanal,1TBDMS,isomer #1CC(C=CO[Si](C)(C)C(C)(C)C)CC(C)(C)C1369.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3,5,5-Trimethylhexanal EI-B (Non-derivatized)splash10-0a4i-9000000000-05710755b055793814792017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,5,5-Trimethylhexanal EI-B (Non-derivatized)splash10-0a4i-9000000000-05710755b055793814792018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5,5-Trimethylhexanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aba-9000000000-23e2f9e906cfcbd94c632017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5,5-Trimethylhexanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5,5-Trimethylhexanal 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 - 3,5,5-Trimethylhexanal 10V, Positive-QTOFsplash10-0006-2900000000-068079b3655060a9da6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,5-Trimethylhexanal 20V, Positive-QTOFsplash10-002g-9800000000-5799f3537ea090802c132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,5-Trimethylhexanal 40V, Positive-QTOFsplash10-0005-9100000000-b0d2edda2174d88883452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,5-Trimethylhexanal 10V, Negative-QTOFsplash10-0006-0900000000-eded490f514281a684f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,5-Trimethylhexanal 20V, Negative-QTOFsplash10-0006-2900000000-4fb4b6773c0c67857a782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,5-Trimethylhexanal 40V, Negative-QTOFsplash10-0006-9100000000-22519968da33be95b22a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,5-Trimethylhexanal 10V, Negative-QTOFsplash10-0006-0900000000-31a4c0b614cfbc7c31562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,5-Trimethylhexanal 20V, Negative-QTOFsplash10-01ox-0900000000-a241e9d41b56d41f8d242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,5-Trimethylhexanal 40V, Negative-QTOFsplash10-0006-9000000000-fab59f4c48ff405267562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,5-Trimethylhexanal 10V, Positive-QTOFsplash10-0a4i-9000000000-77304d19702363fa804c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,5-Trimethylhexanal 20V, Positive-QTOFsplash10-0a4i-9000000000-426e76ebadbc70974e402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,5-Trimethylhexanal 40V, Positive-QTOFsplash10-0a4i-9000000000-e78aeadf6e1b06993d3c2021-09-22Wishart 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 IDFDB020385
KNApSAcK IDNot Available
Chemspider ID20276
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21574
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017351
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.. .