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Showing metabocard for p-Tolyl isobutyrate (HMDB0037708)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:02 UTC
Update Date2023-02-21 17:25:58 UTC
HMDB IDHMDB0037708
Secondary Accession Numbers
  • HMDB37708
Metabolite Identification
Common Namep-Tolyl isobutyrate
Descriptionp-Tolyl isobutyrate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. p-Tolyl isobutyrate is an animal, floral, and fruity tasting compound. Based on a literature review very few articles have been published on p-Tolyl isobutyrate.
Structure
Data?1677000358
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037708 (p-Tolyl isobutyrate)

  Mrv0541 05061309582D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    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
    0.0000    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    0.8250    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   -0.4125    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037708 (p-Tolyl isobutyrate)

HMDB0037708
     RDKit          3D
p-Tolyl isobutyrate
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.7145   -0.8206    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.3835    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    0.7925    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.1958    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    0.3962   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    0.7456   -0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    0.3724    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.3173    1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.7362   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    0.1629    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    0.1079   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -0.7773   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -1.1908   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -1.4981   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.1144    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -1.3085    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    1.4353    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    2.1075    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    1.8346   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    0.0325    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -0.8740    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    0.7531    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.5819   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -0.9655   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    0.2816   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -1.3951   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -2.1198   -0.8994 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
  7  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0037708 (p-Tolyl isobutyrate)

  Mrv0541 05061309582D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    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
    0.0000    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    0.8250    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   -0.4125    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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037708

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3

> <INCHI_KEY>
UPPSFGGDKACIKP-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.12265739166775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylphenyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.3374503050000004

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.212971483473995

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.433000000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-tolyl isobutyrate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037708 (p-Tolyl isobutyrate)

HMDB0037708
     RDKit          3D
p-Tolyl isobutyrate
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.7145   -0.8206    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.3835    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    0.7925    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.1958    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    0.3962   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    0.7456   -0.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680    0.3724    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.3173    1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.7362   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    0.1629    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    0.1079   -1.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -0.7773   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -1.1908   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -1.4981   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.1144    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -1.3085    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    1.4353    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    2.1075    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    1.8346   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    0.0325    1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -0.8740    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    0.7531    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.5819   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -0.9655   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    0.2816   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -1.3951   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -2.1198   -0.8994 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
  7  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0037708 (p-Tolyl isobutyrate)

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   6.930   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       1.334  -2.310   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       0.000   0.000   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       0.000   6.160   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    1    2   11                                                  
CONECT    9    3    4    5                                                  
CONECT   10    6    7   13                                                  
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0037708 (p-Tolyl isobutyrate)

COMPND    HMDB0037708
HETATM    1  C1  UNL     1       4.715  -0.821   0.601  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.320  -0.384   0.302  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.802   0.792   0.805  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.517   1.196   0.531  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.735   0.396  -0.269  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.570   0.746  -0.584  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.668   0.372   0.176  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.443  -0.317   1.199  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.066   0.736  -0.145  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.989   0.163   0.893  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.367   0.108  -1.512  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.259  -0.777  -0.768  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.547  -1.191  -0.498  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.075  -1.498  -0.183  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.333   0.114   0.581  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.725  -1.309   1.590  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.419   1.435   1.443  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.074   2.108   0.903  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.182   1.835  -0.262  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.477   0.032   1.889  1.00  0.00           H  
HETATM   21  H8  UNL     1      -4.309  -0.874   0.600  1.00  0.00           H  
HETATM   22  H9  UNL     1      -4.907   0.753   0.984  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.626   0.582  -2.209  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.091  -0.966  -1.452  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.401   0.282  -1.820  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.633  -1.395  -1.394  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.946  -2.120  -0.899  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   12
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   19
CONECT   10   20   21   22
CONECT   11   23   24   25
CONECT   12   13   13   26
CONECT   13   27
END
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SMILES for HMDB0037708 (p-Tolyl isobutyrate)

CC(C)C(=O)OC1=CC=C(C)C=C1
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INCHI for HMDB0037708 (p-Tolyl isobutyrate)

InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
p-Tolyl isobutyric acidGenerator
4-Methylphenyl 2-methylpropanoateHMDB
FEMA 3075HMDB
Isobutyric acid, P-tolyl esterHMDB
P-Cresyl isobutyrateHMDB
P-Methylphenyl 2-methylpropanoateHMDB
P-Methylphenyl isobutyrateHMDB
P-Tolyl 2-methylpropanoateHMDB
Para-tolyl isobutyrateHMDB
Paracresyl isobutyrateHMDB
Proapnoic acid, 2-methyl-, 4-methylphenyl esterHMDB
Propanoic acid, 2-methyl-, 4-methylphenyl esterHMDB
4-Methylphenyl 2-methylpropanoic acidGenerator
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Name4-methylphenyl 2-methylpropanoate
Traditional Namep-tolyl isobutyrate
CAS Registry Number103-93-5
SMILES
CC(C)C(=O)OC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChI KeyUPPSFGGDKACIKP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Toluene
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB016836
KNApSAcK IDNot Available
Chemspider ID7401
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7685
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .