Showing Compound 2-Methylbenzaldehyde (FDB000806)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:43 UTC

Update date

2019-11-26 02:55:26 UTC

Primary ID

FDB000806

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylbenzaldehyde

Description

2-Methylbenzaldehyde, also known as O-toluylaldehyde or 2-formyltoluene, 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-). 2-Methylbenzaldehyde exists in all living organisms, ranging from bacteria to humans. 2-Methylbenzaldehyde is a cherry tasting compound. 2-Methylbenzaldehyde is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). 2-Methylbenzaldehyde has also been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), green tea, caraways (Carum carvi), red tea, and alcoholic beverages. This could make 2-methylbenzaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Methylbenzaldehyde.

CAS Number

529-20-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Formyltoluene	ChEBI
2-Methyl-benzaldehyde	HMDB
2-Methylbenzaldehyde	ChEBI
2-Tolualdehyde	ChEBI
Benzaldehyde, 2-methyl-	biospider
O-Methylbenazldehyde	ChEBI
O-methylbenazldehyde	biospider
O-Methylbenzaldehyde	HMDB
O-methylbenzaldehyde	biospider
O-Tolualdehyde	Kegg

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.52 g/L	ALOGPS
logP	1.91	ALOGPS
logP	2.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.68 m³·mol⁻¹	ChemAxon
Polarizability	13.02 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

C8H8O

IUPAC name

2-methylbenzaldehyde

InChI Identifier

InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3

InChI Key

BTFQKIATRPGRBS-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC=CC=C1C=O

Average Molecular Weight

120.1485

Monoisotopic Molecular Weight

120.057514878

Classification

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-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Benzoyl
Benzaldehyde
Aryl-aldehyde
Toluene
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tolualdehyde (CHEBI:27434 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Coffea

Biological location:

Subcellular:

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	Bp6 68-72°	DFC
Charge	Not Available
Density	d194 1.04	DFC
Experimental logP	2.26	SANGSTER (1994)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 79.97%; H 6.71%; O 13.32%	DFC
Melting Point	< 25 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Methylbenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-00r6-9500000000-7839fe7727fd4eead2bf	Spectrum
GC-MS	2-Methylbenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-00r6-9700000000-72d2bc27d082e353fdb5	Spectrum
GC-MS	2-Methylbenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-00r6-9500000000-7839fe7727fd4eead2bf	Spectrum
GC-MS	2-Methylbenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-00r6-9700000000-72d2bc27d082e353fdb5	Spectrum
Predicted GC-MS	2-Methylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-7900000000-232899cda3ab1847c66f	Spectrum
Predicted GC-MS	2-Methylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-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	splash10-00di-0900000000-019817b947961eb29ada	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-64627ae5346315ea074b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9100000000-21d09aaf96c0313c8da3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-aafb4aa5db19feabe56b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-2a244ec43dc34774659e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-9500000000-840266808ce037d0f7fe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-bca8ab6c045e7bafd02c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-e75f59678c6705d4db24	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f96-9000000000-eb6459d98ad8620c4de1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2900000000-bd66656f2642ffbf6472	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9200000000-7fbf24b205a62f89b009	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-5671d4c535a6553aaf0d	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

27434

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29636

CRC / DFC (Dictionary of Food Compounds) ID

BHW02-N:BHW02-N

EAFUS ID

Not Available

Dr. Duke ID

2-METHYL-BENZALDEHYDE

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

rw1055241

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

Sweet cherry	Expected but not quantified	Not Available	Bernalte, M. J., Hernandez, M. T., Vidal-Aragon, M. C. & Sabio, E. (1999) Physical, chemical, flavor and sensory characteristics of two sweet cherry varieties grown in 'Valle del Jerte' (Spain). Journal of Food Quality, 22, 403-416
Arabica coffee	Expected but not quantified	Not Available	DFC CODES
Black tea	Expected but not quantified	Not Available	DUKE, DFC CODES
Caraway	Expected but not quantified	Not Available	DUKE
Chinese cinnamon	Expected but not quantified	Not Available	DUKE
Green tea	Expected but not quantified	Not Available	DUKE, DFC CODES
Herbal tea	Expected but not quantified	Not Available	DUKE, DFC CODES
Red tea	Expected but not quantified	Not Available	DUKE, DFC CODES
Robusta coffee	Expected but not quantified	Not Available	DFC CODES
Soft-necked garlic	0.01000 - 0.01000 mg/100 g	0.01000 mg/100 g	DUKE