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Showing metabocard for 4-(4-Methylphenyl)-2-butanone (HMDB0036183)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:36 UTC
Update Date2023-02-21 17:25:11 UTC
HMDB IDHMDB0036183
Secondary Accession Numbers
  • HMDB36183
Metabolite Identification
Common Name4-(4-Methylphenyl)-2-butanone
Description4-(4-Methylphenyl)-2-butanone belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. 4-(4-Methylphenyl)-2-butanone is a very sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 4-(4-Methylphenyl)-2-butanone.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036183 (4-(4-Methylphenyl)-2-butanone)

  Mrv0541 05061308552D          

 12 12  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    3.7125    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
    0.0000    0.0000    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    0.8250    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0036183 (4-(4-Methylphenyl)-2-butanone)

HMDB0036183
     RDKit          3D
4-(4-Methylphenyl)-2-butanone
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.1529    0.2526   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -0.8611    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -1.8267    0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -0.8361    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.4297   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    0.3235   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    0.7926    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    0.7023    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    0.1232   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873    0.0268   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3610   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.2450   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    1.2398   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618   -0.0058   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    0.2985    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -1.6745   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -1.0425    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.5059   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    1.3112    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    1.2444    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.0775    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    0.6237    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    0.3796   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -1.0519   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.8072   -2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -0.6195   -2.3360 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0036183 (4-(4-Methylphenyl)-2-butanone)

  Mrv0541 05061308552D          

 12 12  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    3.7125    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
    0.0000    0.0000    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    0.8250    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036183

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3

> <INCHI_KEY>
BUIRDOGDCJQFDA-UHFFFAOYSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.2283

> <EXACT_MASS>
162.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.239162472737178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methylphenyl)butan-2-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.8986096823333334

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.59154412932656

> <JCHEM_PKA_STRONGEST_BASIC>
-7.278305472948739

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.55890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolbutone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036183 (4-(4-Methylphenyl)-2-butanone)

HMDB0036183
     RDKit          3D
4-(4-Methylphenyl)-2-butanone
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.1529    0.2526   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -0.8611    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -1.8267    0.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -0.8361    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.4297   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    0.3235   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    0.7926    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    0.7023    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    0.1232   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873    0.0268   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3610   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -0.2450   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    1.2398   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618   -0.0058   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    0.2985    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631   -1.6745   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -1.0425    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.5059   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628    1.3112    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    1.2444    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    1.0775    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    0.6237    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    0.3796   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -1.0519   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.8072   -2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -0.6195   -2.3360 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0036183 (4-(4-Methylphenyl)-2-butanone)

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   6.930   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    6    9                                                       
CONECT    4    7    9                                                       
CONECT    5    8   10                                                       
CONECT    6    3   11                                                       
CONECT    7    4   11                                                       
CONECT    8    5   11                                                       
CONECT    9    1    3    4                                                  
CONECT   10    2    5   12                                                  
CONECT   11    6    7    8                                                  
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0036183 (4-(4-Methylphenyl)-2-butanone)

COMPND    HMDB0036183
HETATM    1  C1  UNL     1       4.153   0.253  -0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.325  -0.861   0.382  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.843  -1.827   0.893  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.852  -0.836   0.270  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.348   0.430  -0.388  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.150   0.324  -0.438  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.944   0.793   0.596  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.320   0.702   0.564  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.909   0.123  -0.539  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.387   0.027  -0.572  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.173  -0.361  -1.597  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.804  -0.245  -1.513  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.686   1.240  -0.043  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.462  -0.006  -1.163  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.101   0.299   0.474  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.563  -1.675  -0.429  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.340  -1.043   1.219  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.779   0.506  -1.391  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.663   1.311   0.208  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.416   1.244   1.449  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.912   1.078   1.386  1.00  0.00           H  
HETATM   22  H10 UNL     1      -4.876   0.624   0.204  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.718   0.380  -1.585  1.00  0.00           H  
HETATM   24  H12 UNL     1      -4.638  -1.052  -0.516  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.683  -0.807  -2.441  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.186  -0.619  -2.336  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    7   12
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   11
CONECT   10   22   23   24
CONECT   11   12   12   25
CONECT   12   26
END
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SMILES for HMDB0036183 (4-(4-Methylphenyl)-2-butanone)

CC(=O)CCC1=CC=C(C)C=C1
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INCHI for HMDB0036183 (4-(4-Methylphenyl)-2-butanone)

InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(4-Tolyl)-2-butanoneHMDB
4-(P-Tolyl)-2-butanoneHMDB
4-P-Tolyl-2-butanoneHMDB
FEMA 3074HMDB
P-MethylbenzylacetoneHMDB
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name4-(4-methylphenyl)butan-2-one
Traditional Nametolbutone
CAS Registry Number7774-79-0
SMILES
CC(=O)CCC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3
InChI KeyBUIRDOGDCJQFDA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point243.00 to 244.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.491 (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 IDFDB015037
KNApSAcK IDNot Available
Chemspider ID4576429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463908
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035011
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.. .