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Showing metabocard for (4-Methylphenyl)acetaldehyde (HMDB0029639)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:43 UTC
Update Date2023-02-21 17:18:55 UTC
HMDB IDHMDB0029639
Secondary Accession Numbers
  • HMDB29639
Metabolite Identification
Common Name(4-Methylphenyl)acetaldehyde
Description(4-Methylphenyl)acetaldehyde belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde (4-Methylphenyl)acetaldehyde is a sweet, cortex, and fresh tasting compound. Based on a literature review very few articles have been published on (4-Methylphenyl)acetaldehyde.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029639 ((4-Methylphenyl)acetaldehyde)

  Mrv0541 02241216352D          

 10 10  0  0  0  0            999 V2000
   -1.4048   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0029639 ((4-Methylphenyl)acetaldehyde)

HMDB0029639
     RDKit          3D
(4-Methylphenyl)acetaldehyde
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2506    0.4234   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    0.1307   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.6628    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -0.9253    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.3878   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -0.6151   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    0.5014    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.8535    1.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    0.4100   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    0.6755   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    0.0394    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -0.1652   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    1.4691   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.0886    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -1.5560    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205   -1.6046    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -0.7574   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069    1.1085   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.8409   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    1.3102   -1.7805 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  1  0
  7  8  2  0
  5  9  1  0
  9 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
  6 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0029639 ((4-Methylphenyl)acetaldehyde)

  Mrv0541 02241216352D          

 10 10  0  0  0  0            999 V2000
   -1.4048   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029639

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(CC=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3

> <INCHI_KEY>
CIXAYNMKFFQEFU-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.086658662044279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methylphenyl)acetaldehyde

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.9657992423333333

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.13689618453077

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049910400775203

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.4814

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzeneacetaldehyde, 4-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029639 ((4-Methylphenyl)acetaldehyde)

HMDB0029639
     RDKit          3D
(4-Methylphenyl)acetaldehyde
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2506    0.4234   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    0.1307   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.6628    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -0.9253    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.3878   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -0.6151   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    0.5014    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.8535    1.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    0.4100   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    0.6755   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    0.0394    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -0.1652   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    1.4691   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.0886    1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -1.5560    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205   -1.6046    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -0.7574   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069    1.1085   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.8409   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    1.3102   -1.7805 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  1  0
  7  8  2  0
  5  9  1  0
  9 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
  6 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0029639 ((4-Methylphenyl)acetaldehyde)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.622  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.388  -1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.388  -1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.622  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.011  -1.541   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.388   1.541   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.622   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.011   1.541   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0029639 ((4-Methylphenyl)acetaldehyde)

COMPND    HMDB0029639
HETATM    1  C1  UNL     1      -3.251   0.423  -0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.770   0.131  -0.024  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.167  -0.663   0.918  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.196  -0.925   0.890  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.984  -0.388  -0.096  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.439  -0.615  -0.202  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.150   0.501   0.437  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.138   0.854   1.574  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.379   0.410  -1.044  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.978   0.676  -1.023  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.667   0.039   0.918  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.684  -0.165  -0.860  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.432   1.469  -0.253  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.786  -1.089   1.698  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.639  -1.556   1.656  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.720  -1.605   0.270  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.732  -0.757  -1.283  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.807   1.108  -0.251  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.993   0.841  -1.833  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.442   1.310  -1.781  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    9
CONECT    6    7   16   17
CONECT    7    8    8   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0029639 ((4-Methylphenyl)acetaldehyde)

CC1=CC=C(CC=O)C=C1
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INCHI for HMDB0029639 ((4-Methylphenyl)acetaldehyde)

InChI=1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methyl-benzeneacetaldehydeHMDB
4-MethylbenzeneacetaldehydeHMDB
4-Methylbenzeneacetaldehyde, 9ciHMDB
FEMA 3071HMDB
P-MethylphenylacetaldehydeHMDB
P-Tolyl-acetaldehydeHMDB
P-TolylacetaldehydeHMDB
P-Tolylacetaldehyde, 8ciHMDB
P-TolylactaldehydeHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name2-(4-methylphenyl)acetaldehyde
Traditional Namebenzeneacetaldehyde, 4-methyl-
CAS Registry Number104-09-6
SMILES
CC1=CC=C(CC=O)C=C1
InChI Identifier
InChI=1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3
InChI KeyCIXAYNMKFFQEFU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylacetaldehyde
  • Toluene
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point40 °CNot Available
Boiling Point221.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1162 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP2.239 (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 IDFDB000809
KNApSAcK IDNot Available
Chemspider ID21159447
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61006
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1331071
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.. .