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Showing metabocard for 2',4'-Dimethylacetophenone (HMDB0032140)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:05 UTC
Update Date2023-02-21 17:21:39 UTC
HMDB IDHMDB0032140
Secondary Accession Numbers
  • HMDB32140
Metabolite Identification
Common Name2',4'-Dimethylacetophenone
Description2',4'-Dimethylacetophenone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2',4'-Dimethylacetophenone is a sweet, floral, and mimosa tasting compound. 2',4'-Dimethylacetophenone has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2',4'-dimethylacetophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',4'-Dimethylacetophenone.
Structure
Data?1677000099
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032140 (2',4'-Dimethylacetophenone)

  Mrv0541 05061306232D          

 11 11  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
    0.0000    2.4750    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   -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    2.0625    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
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3D MOL for HMDB0032140 (2',4'-Dimethylacetophenone)

HMDB0032140
     RDKit          3D
2',4'-Dimethylacetophenone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.0967   -1.1926   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -0.0318    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    1.0549    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -0.1008   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -1.3068   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -1.3829   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -0.3007   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -0.3895   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    0.8844    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    0.9863    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    2.2678    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -2.1575    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -1.0290    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -1.2451   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -2.1866   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.3231   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    0.6417   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -0.9861   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -0.9374    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    1.7536    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    3.0313    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    2.2263    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    2.7235   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0032140 (2',4'-Dimethylacetophenone)

  Mrv0541 05061306232D          

 11 11  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
    0.0000    2.4750    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   -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    2.0625    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032140

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3

> <INCHI_KEY>
HSDSKVWQTONQBJ-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.245521323876325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dimethylphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.5577361133333336

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.343974102415498

> <JCHEM_PKA_STRONGEST_BASIC>
-7.386331419613645

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.543200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dimethylphenyl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032140 (2',4'-Dimethylacetophenone)

HMDB0032140
     RDKit          3D
2',4'-Dimethylacetophenone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.0967   -1.1926   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -0.0318    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    1.0549    0.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109   -0.1008   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -1.3068   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -1.3829   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -0.3007   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -0.3895   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    0.8844    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    0.9863    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    2.2678    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -2.1575    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -1.0290    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -1.2451   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -2.1866   -0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.3231   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    0.6417   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -0.9861   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -0.9374    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    1.7536    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    3.0313    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    2.2263    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    2.7235   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0032140 (2',4'-Dimethylacetophenone)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   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   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    7                                                       
CONECT    5    4   10                                                       
CONECT    6    7    8                                                       
CONECT    7    1    4    6                                                  
CONECT    8    2    6   10                                                  
CONECT    9    3   10   11                                                  
CONECT   10    5    8    9                                                  
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032140 (2',4'-Dimethylacetophenone)

COMPND    HMDB0032140
HETATM    1  C1  UNL     1      -3.097  -1.193  -0.319  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.269  -0.032   0.021  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.823   1.055   0.355  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.811  -0.101  -0.016  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.215  -1.307  -0.388  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.184  -1.383  -0.427  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.969  -0.301  -0.108  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.447  -0.389  -0.151  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.372   0.884   0.258  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.025   0.986   0.305  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.630   2.268   0.700  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.689  -2.157   0.082  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.117  -1.029   0.049  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.152  -1.245  -1.436  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.786  -2.187  -0.649  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.626  -2.323  -0.717  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.873   0.642  -0.179  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.715  -0.986  -1.044  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.801  -0.937   0.765  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.964   1.754   0.515  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.165   3.031   0.886  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.242   2.226   1.609  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.260   2.724  -0.113  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5    5   10
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8    9
CONECT    8   17   18   19
CONECT    9   10   10   20
CONECT   10   11
CONECT   11   21   22   23
END
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SMILES for HMDB0032140 (2',4'-Dimethylacetophenone)

CC(=O)C1=C(C)C=C(C)C=C1
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INCHI for HMDB0032140 (2',4'-Dimethylacetophenone)

InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2,4-Dimethylphenyl)ethanoneHMDB
1-(2,4-Dimethylphenyl)-ethanoneHMDB
1-(2,4-Dimethylphenyl)ethanoneHMDB
1-(2,4-Dimethylphenyl)ethanone, 9ciHMDB
2', 4'-DimethylacetophenoneHMDB
2',4'-Dimethyl-acetophenoneHMDB
2,4-DimethylacetophenoneHMDB
4-Acetyl-m-xyleneHMDB
Acetophenone, 2',4'-dimethyl- (8ci)HMDB
Acetyl-m-xyleneHMDB
FEMA 2387HMDB
Methyl 2,4-dimethylphenyl ketoneHMDB
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name1-(2,4-dimethylphenyl)ethan-1-one
Traditional Name1-(2,4-dimethylphenyl)ethanone
CAS Registry Number89-74-7
SMILES
CC(=O)C1=C(C)C=C(C)C=C1
InChI Identifier
InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3
InChI KeyHSDSKVWQTONQBJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • M-xylene
  • Xylene
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point117.00 to 118.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility334.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.618 (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 IDFDB008866
KNApSAcK IDNot Available
Chemspider ID21105883
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6985
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019791
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.. .