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

Record Information

Version

1.0

Creation date

2010-04-08 22:09:11 UTC

Update date

2015-07-20 22:33:27 UTC

Primary ID

FDB010543

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hydroxy-4-methylbenzaldehyde

Description

2-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 Number

698-27-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
2,4-Cresotaldehyde	HMDB
2-Formyl-5-methylphenol	HMDB
2-Hydroxy-4-methyl-benzaldehyde	HMDB
2-Hydroxy-P-tolualdehyde	HMDB
2-Hydroxy-p-tolualdehyde	db_source
4-Methyl salicylaldehyde	HMDB
4-Methyl-2-hydroxybenzaldehyde	HMDB
4-Methylsalicyclic aldehyde	HMDB
4-Methylsalicylaldehyde	HMDB
Benzaldehyde, 2-hydroxy-4-methyl-	biospider

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	5.04 g/L	ALOGPS
logP	1.62	ALOGPS
logP	2.55	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.66 m³·mol⁻¹	ChemAxon
Polarizability	14.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H8O2

IUPAC name

2-hydroxy-4-methylbenzaldehyde

InChI Identifier

InChI=1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3

InChI Key

JODRRPJMQDFCBJ-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC(O)=C(C=O)C=C1

Average Molecular Weight

136.1479

Monoisotopic Molecular Weight

136.0524295

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp726 219-221°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 70.58%; H 5.92%; O 23.50%	DFC
Melting Point	Mp 60-61°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Hydroxy-4-methylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-1900000000-4052b4a288f06f475324	Spectrum
Predicted GC-MS	2-Hydroxy-4-methylbenzaldehyde, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-059f-5910000000-cea8942474688b7860d2	Spectrum
Predicted GC-MS	2-Hydroxy-4-methylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Hydroxy-4-methylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-fc28f6cad5b71dfa1b93	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-9b624a6fdedb3b39cf75	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9300000000-59642e232473c7fbc15a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-6b594181399136d2a753	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-ce15f1695ea495210bba	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-9500000000-5167cc652f69e61e920d	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-85183aae6dd12de03af0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0900000000-d46ee5c300e7bbe8b31d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbc-9100000000-cb519b02d4a2ddcd5a1f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mx-4900000000-7a975bd37bb97f9bea4f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05p6-9400000000-a2e83245f29b7907b48f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-6f38f5ec418e76db3a4e	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55144

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61200

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32603

CRC / DFC (Dictionary of Food Compounds) ID

FCP28-Z:FCP28-Z

EAFUS ID

1756

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1037471

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
almond	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.