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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:15 UTC
Update Date2023-02-21 17:21:28 UTC
HMDB IDHMDB0032017
Secondary Accession Numbers
  • HMDB32017
Metabolite Identification
Common Name3,4,5-Trimethylbenzaldehyde
Description3,4,5-Trimethylbenzaldehyde, also known as 5-aldehydohemimellitene, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Based on a literature review a significant number of articles have been published on 3,4,5-Trimethylbenzaldehyde.
Structure
Data?1677000088
Synonyms
ValueSource
5-AldehydohemimelliteneHMDB
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name3,4,5-trimethylbenzaldehyde
Traditional Name3,4,5-trimethylbenzaldehyde
CAS Registry Number5779-74-8
SMILES
CC1=CC(C=O)=CC(C)=C1C
InChI Identifier
InChI=1S/C10H12O/c1-7-4-10(6-11)5-8(2)9(7)3/h4-6H,1-3H3
InChI KeySYBPMJLJCUCJGM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point52 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility106 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.63ALOGPS
logP3.23ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.77 m³·mol⁻¹ChemAxon
Polarizability17.21 ųChemAxon
Number of Rings1ChemAxon
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]+132.58531661259
DarkChem[M-H]-129.07931661259
DeepCCS[M+H]+132.50430932474
DeepCCS[M-H]-129.47330932474
DeepCCS[M-2H]-166.15930932474
DeepCCS[M+Na]+141.68730932474
AllCCS[M+H]+128.132859911
AllCCS[M+H-H2O]+123.532859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.632859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-130.932859911
AllCCS[M+HCOO]-132.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4,5-TrimethylbenzaldehydeCC1=CC(C=O)=CC(C)=C1C2087.5Standard polar33892256
3,4,5-TrimethylbenzaldehydeCC1=CC(C=O)=CC(C)=C1C1257.8Standard non polar33892256
3,4,5-TrimethylbenzaldehydeCC1=CC(C=O)=CC(C)=C1C1352.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4,5-Trimethylbenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1900000000-a10bcfdad285831243852017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4,5-Trimethylbenzaldehyde 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 - 3,4,5-Trimethylbenzaldehyde 10V, Positive-QTOFsplash10-0002-0900000000-eacab75601f9ec93969f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethylbenzaldehyde 20V, Positive-QTOFsplash10-0002-0900000000-cbe977f891d4ff5c00bf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethylbenzaldehyde 40V, Positive-QTOFsplash10-0gbc-9600000000-b8b43becdcbed73bd9702016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethylbenzaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-ae631ed85c6f5af39e902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethylbenzaldehyde 20V, Negative-QTOFsplash10-0002-0900000000-cb6fb25cc909138d41182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethylbenzaldehyde 40V, Negative-QTOFsplash10-00kb-5900000000-1d952497048fd4de4f0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethylbenzaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-c2f74e33d816bec66aa02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethylbenzaldehyde 20V, Negative-QTOFsplash10-014i-0900000000-1d560eeebcf5e301b05a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethylbenzaldehyde 40V, Negative-QTOFsplash10-014i-0900000000-fc6d5badf9ab231a939c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethylbenzaldehyde 10V, Positive-QTOFsplash10-006t-0900000000-eb19eee35b00456aa0fd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethylbenzaldehyde 20V, Positive-QTOFsplash10-053r-2900000000-4a637f5bfa2a43ae70022021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethylbenzaldehyde 40V, Positive-QTOFsplash10-0693-9700000000-6cdf9b9bec3305e003382021-09-25Wishart 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 IDFDB008715
KNApSAcK IDC00054806
Chemspider ID13298609
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12287152
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1829401
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.. .