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Record Information
Version	2.0
Creation Date	2015-09-08 17:49:11 -0600
Update Date	2015-09-08 17:49:11 -0600
Secondary Accession Numbers	ECMDB24085
Identification
Name:	Gentisate aldehyde
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xaab274c4> Close
Synonyms:	Gentisic acid aldehyde
Chemical Formula:	C7H6O3
Weight:	Average: 138.1207 Monoisotopic: 138.031694058
InChI Key:	CLFRCXCBWIQVRN-UHFFFAOYSA-N
InChI:	InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
CAS number:	Not Available
IUPAC Name:	2,5-dihydroxybenzaldehyde
Traditional IUPAC Name:	2,5-dihydroxybenzaldehyde
SMILES:	OC1=CC(C=O)=C(O)C=C1
Chemical Taxonomy
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.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Carbonyl compounds
Direct Parent	Hydroxybenzaldehydes
Alternative Parents	Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
Substituents	Hydroxybenzaldehyde Hydroquinone Benzoyl 1-hydroxy-2-unsubstituted benzenoid Phenol Benzenoid Monocyclic benzene moiety Vinylogous acid Organic oxide Hydrocarbon derivative Aromatic homomonocyclic compound
Molecular Framework	Aromatic homomonocyclic compounds
External Descriptors	dihydroxybenzaldehyde (CHEBI:28508 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 14.9 g/L ALOGPS logP 1.02 ALOGPS logP 1.73 ChemAxon logS -0.97 ALOGPS pKa (Strongest Acidic) 8.76 ChemAxon pKa (Strongest Basic) -5.9 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 57.53 Ų ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 36.6 m³·mol⁻¹ ChemAxon Polarizability 12.84 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key GC-MS GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS) splash10-00kp-5960000000-bec903f315e1845244d7 View in MoNA GC-MS GC-MS Spectrum - GC-MS (Non-derivatized) splash10-00kp-5960000000-bec903f315e1845244d7 View in MoNA GC-MS GC-MS Spectrum - GC-EI-TOF (Non-derivatized) splash10-000f-3950000000-8e919d9041c538560134 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-052r-1900000000-0b145e1b76109b0e3eb4 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive splash10-00xr-7590000000-455567d8dfbc7e3dba5e View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer LC-MS/MS LC-MS/MS Spectrum - 35V, Negative splash10-0a4i-0900000000-90662d0618d9cce00024 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-000i-0900000000-af21f8eeeeadcc46cbfc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-000i-0900000000-04c4fa8144677146316e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a6r-9400000000-d411348adc0ce1a20115 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-000i-0900000000-62156de1635566675d5d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-000i-0900000000-b2aa10703171a591e141 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0pvr-9500000000-27265e763c9f32220d26 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-03di-0900000000-612dd269992a41de38f0 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-06zc-9700000000-c89dd3c5369bbd736622 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-052o-9000000000-2cecf007249aad42befc View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-052r-0900000000-cdee32ee754a5d861e5e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4i-1900000000-e6e58f0193f4c0b3eadd View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0pxu-9000000000-b730150e2cac64de8372 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 28508 HMDB ID HMDB0004062 Pubchem Compound ID 70949 Kegg ID C05585 ChemSpider ID 64111 Wikipedia ID Not Available BioCyc ID Not Available