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Showing metabocard for 2,4-Dimethylbenzaldehyde (HMDB0032142)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:06 UTC
Update Date2023-02-21 17:21:39 UTC
HMDB IDHMDB0032142
Secondary Accession Numbers
  • HMDB32142
Metabolite Identification
Common Name2,4-Dimethylbenzaldehyde
Description2,4-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
Data?1677000099
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032142 (2,4-Dimethylbenzaldehyde)

  Mrv0541 05061306232D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
M  END
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3D MOL for HMDB0032142 (2,4-Dimethylbenzaldehyde)

HMDB0032142
     RDKit          3D
2,4-Dimethylbenzaldehyde
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0147   -0.4637    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.0442    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.2541    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    1.6474    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    0.7590    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.1968    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    2.3777    0.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -0.5397   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -1.4954   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -0.9268   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -0.1736   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.0052    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255   -1.5553    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    1.9692    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.6840    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    0.4860   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.4283    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -1.2532   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -2.5215   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -1.9675   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0032142 (2,4-Dimethylbenzaldehyde)

  Mrv0541 05061306232D          

 10 10  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032142

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.194967702744934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethylbenzaldehyde

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.7125909393333334

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.109255162075955

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.7244

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

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

HMDB0032142
     RDKit          3D
2,4-Dimethylbenzaldehyde
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0147   -0.4637    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.0442    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.2541    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    1.6474    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    0.7590    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    1.1968    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    2.3777    0.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -0.5397   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585   -1.4954   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -0.9268   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -0.1736   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.0052    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255   -1.5553    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    1.9692    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    2.6840    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    0.4860   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -1.4283    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -1.2532   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -2.5215   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -1.9675   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0032142 (2,4-Dimethylbenzaldehyde)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    1    3    5                                                  
CONECT    8    2    5    9                                                  
CONECT    9    4    6    8                                                  
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032142 (2,4-Dimethylbenzaldehyde)

COMPND    HMDB0032142
HETATM    1  C1  UNL     1       3.015  -0.464   0.098  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.588  -0.044   0.096  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.217   1.254   0.372  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.104   1.647   0.372  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.132   0.759   0.093  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.518   1.197   0.098  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.834   2.378   0.351  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.759  -0.540  -0.183  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.858  -1.495  -0.483  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.565  -0.927  -0.181  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.423  -0.174  -0.900  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.594  -0.005   0.922  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.026  -1.555   0.251  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.996   1.969   0.593  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.402   2.684   0.592  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.290   0.486  -0.121  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.568  -1.428   0.380  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.366  -1.253  -1.423  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.437  -2.521  -0.523  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.846  -1.968  -0.404  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6    8
CONECT    6    7    7   16
CONECT    8    9   10   10
CONECT    9   17   18   19
CONECT   10   20
END
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SMILES for HMDB0032142 (2,4-Dimethylbenzaldehyde)

CC1=CC(C)=C(C=O)C=C1
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INCHI for HMDB0032142 (2,4-Dimethylbenzaldehyde)

InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Formyl-2,4-dimethylbenzeneHMDB
2,4-Dimethyl-benzaldehydeHMDB
2,4-DimethylbenzenecarboxaldehydeHMDB
2,4-XylylaldehydeHMDB
FEMA 3427HMDB
m-XylylaldehydeHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name2,4-dimethylbenzaldehyde
Traditional Name2,4-dimethylbenzaldehyde
CAS Registry Number15764-16-6
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 KeyGISVICWQYMUPJF-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-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-9 °CNot Available
Boiling Point102.50 to 103.00 °C. @ 14.00 mm HgThe Good Scents Company Information System
Water Solubility356.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.545 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008868
KNApSAcK IDNot Available
Chemspider ID21105885
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61814
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005451
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .