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Showing Compound 2-Hydroxy-4-methylbenzaldehyde (FDB010543)

Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2015-07-20 22:33:27 UTC
Primary IDFDB010543
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hydroxy-4-methylbenzaldehyde
Description2-Hydroxy-4-methylbenzaldehyde belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 2-Hydroxy-4-methylbenzaldehyde is an almond, bitter, and phenolic tasting compound. Based on a literature review very few articles have been published on 2-Hydroxy-4-methylbenzaldehyde.
CAS Number698-27-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2,4-CresotaldehydeHMDB
2-Formyl-5-methylphenolHMDB
2-Hydroxy-4-methyl-benzaldehydeHMDB
2-Hydroxy-P-tolualdehydeHMDB
4-Methyl salicylaldehydeHMDB
4-Methyl-2-hydroxybenzaldehydeHMDB
4-Methylsalicyclic aldehydeHMDB
4-MethylsalicylaldehydeHMDB
FEMA 3697HMDB
m-Cresol-6-aldehydeHMDB
m-HomosalicylaldehydeHMDB
2-Hydroxy-p-tolualdehydedb_source
Benzaldehyde, 2-hydroxy-4-methyl-biospider
Homosalicylaldehyde, m-biospider
Predicted Properties
PropertyValueSource
Water Solubility5.04 g/LALOGPS
logP1.62ALOGPS
logP2.55ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.66 m³·mol⁻¹ChemAxon
Polarizability14.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H8O2
IUPAC name2-hydroxy-4-methylbenzaldehyde
InChI IdentifierInChI=1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3
InChI KeyJODRRPJMQDFCBJ-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(O)=C(C=O)C=C1
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
Classification
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • M-cresol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.58%; H 5.92%; O 23.50%DFC
Melting PointMp 60-61°DFC
Boiling PointBp726 219-221°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Hydroxy-4-methylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-1900000000-4052b4a288f06f475324Spectrum
Predicted GC-MS2-Hydroxy-4-methylbenzaldehyde, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059f-5910000000-cea8942474688b7860d2Spectrum
Predicted GC-MS2-Hydroxy-4-methylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Hydroxy-4-methylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-fc28f6cad5b71dfa1b932015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-9b624a6fdedb3b39cf752015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9300000000-59642e232473c7fbc15a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-6b594181399136d2a7532015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-ce15f1695ea495210bba2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-9500000000-5167cc652f69e61e920d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-85183aae6dd12de03af02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0900000000-d46ee5c300e7bbe8b31d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-9100000000-cb519b02d4a2ddcd5a1f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05mx-4900000000-7a975bd37bb97f9bea4f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05p6-9400000000-a2e83245f29b7907b48f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9000000000-6f38f5ec418e76db3a4e2021-09-24View Spectrum
NMRNot Available
ChemSpider ID55144
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61200
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32603
CRC / DFC (Dictionary of Food Compounds) IDFCP28-Z:FCP28-Z
EAFUS ID1756
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037471
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
bitter
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference