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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:06 UTC

Update Date

2023-02-21 17:21:39 UTC

HMDB ID

HMDB0032142

Secondary Accession Numbers

HMDB32142

Metabolite Identification

Common Name

2,4-Dimethylbenzaldehyde

Description

2,4-Dimethylbenzaldehyde 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-). 2,4-Dimethylbenzaldehyde is an almond, cherry, and naphthyl tasting compound. Based on a literature review very few articles have been published on 2,4-Dimethylbenzaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Formyl-2,4-dimethylbenzene	HMDB
2,4-Dimethyl-benzaldehyde	HMDB
2,4-Dimethylbenzenecarboxaldehyde	HMDB
2,4-Xylylaldehyde	HMDB
FEMA 3427	HMDB
m-Xylylaldehyde	HMDB

Chemical Formula

C₉H₁₀O

Average Molecular Weight

134.1751

Monoisotopic Molecular Weight

134.073164942

IUPAC Name

2,4-dimethylbenzaldehyde

Traditional Name

2,4-dimethylbenzaldehyde

CAS Registry Number

15764-16-6

SMILES

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

InChI Identifier

InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3

InChI Key

GISVICWQYMUPJF-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-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

M-xylene
Xylene
Benzoyl
Benzaldehyde
Aryl-aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032142)
Cytoplasm (HMDB: HMDB0032142)

Source

Endogenous

Endogenous (HMDB: HMDB0032142)

Exogenous

Food

Food (HMDB: HMDB0032142)

Exogenous (HMDB: HMDB0032142)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032142)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-9 °C	Not Available
Boiling Point	102.50 to 103.00 °C. @ 14.00 mm Hg	The Good Scents Company Information System
Water Solubility	356.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.545 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.51 g/L	ALOGPS
logP	2.36	ALOGPS
logP	2.71	ChemAxon
logS	-2.4	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	42.72 m³·mol⁻¹	ChemAxon
Polarizability	15.19 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	127.529	31661259
DarkChem	[M-H]-	124.816	31661259
DeepCCS	[M+H]+	133.528	30932474
DeepCCS	[M-H]-	129.71	30932474
DeepCCS	[M-2H]-	167.418	30932474
DeepCCS	[M+Na]+	142.956	30932474
AllCCS	[M+H]+	124.7	32859911
AllCCS	[M+H-H2O]+	119.9	32859911
AllCCS	[M+NH4]+	129.1	32859911
AllCCS	[M+Na]+	130.4	32859911
AllCCS	[M-H]-	125.6	32859911
AllCCS	[M+Na-2H]-	127.2	32859911
AllCCS	[M+HCOO]-	129.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.61 minutes	32390414
Predicted by Siyang on May 30, 2022	15.3095 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1643.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	558.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	208.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	370.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	200.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	609.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	752.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	169.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1287.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	470.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1378.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	415.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	526.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	427.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	83.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Dimethylbenzaldehyde	CC1=CC(C)=C(C=O)C=C1	1736.0	Standard polar	33892256
2,4-Dimethylbenzaldehyde	CC1=CC(C)=C(C=O)C=C1	1142.5	Standard non polar	33892256
2,4-Dimethylbenzaldehyde	CC1=CC(C)=C(C=O)C=C1	1214.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dimethylbenzaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-2900000000-650455b3e1856116fd96	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Dimethylbenzaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 10V, Positive-QTOF	splash10-000i-0900000000-3631c74c20a21583999c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 20V, Positive-QTOF	splash10-000i-1900000000-3e199040a57b1c6d4de7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 40V, Positive-QTOF	splash10-0gbc-9200000000-eeed446a5b7f5db8b1c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 10V, Negative-QTOF	splash10-001i-0900000000-0896a07663c85909beb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 20V, Negative-QTOF	splash10-001i-0900000000-e6751f543f1365cb1a55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 40V, Negative-QTOF	splash10-0159-9800000000-225c3c987cf453dbe21e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 10V, Negative-QTOF	splash10-001i-0900000000-127b85d82b72f87c718c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 20V, Negative-QTOF	splash10-053r-0900000000-238e03ff546ac712044e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 40V, Negative-QTOF	splash10-0a4i-1900000000-bf08b7d266e7bec8dbb8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 10V, Positive-QTOF	splash10-0a4i-2900000000-63b856d977c456d40686	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 20V, Positive-QTOF	splash10-0a4i-5900000000-e72165ce2d25cd69315f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Dimethylbenzaldehyde 40V, Positive-QTOF	splash10-0a6u-9400000000-b2aa12dd71da00157738	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008868

KNApSAcK ID

Not Available

Chemspider ID

21105885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61814

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1005451

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,4-Dimethylbenzaldehyde (HMDB0032142)

MOL for HMDB0032142 (2,4-Dimethylbenzaldehyde)

3D MOL for HMDB0032142 (2,4-Dimethylbenzaldehyde)

3D SDF for HMDB0032142 (2,4-Dimethylbenzaldehyde)

3D-SDF for HMDB0032142 (2,4-Dimethylbenzaldehyde)

PDB for HMDB0032142 (2,4-Dimethylbenzaldehyde)

3D PDB for HMDB0032142 (2,4-Dimethylbenzaldehyde)

SMILES for HMDB0032142 (2,4-Dimethylbenzaldehyde)

INCHI for HMDB0032142 (2,4-Dimethylbenzaldehyde)

Structure for HMDB0032142 (2,4-Dimethylbenzaldehyde)

3D Structure for HMDB0032142 (2,4-Dimethylbenzaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra