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Showing metabocard for 6-Ethyl-o-cresol (HMDB0059896)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:35:30 UTC
Update Date2023-02-21 17:29:35 UTC
HMDB IDHMDB0059896
Secondary Accession Numbers
  • HMDB59896
Metabolite Identification
Common Name6-Ethyl-o-cresol
Description6-Ethyl-o-cresol belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. 6-Ethyl-o-cresol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000575
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059896 (6-Ethyl-o-cresol)

519333
  Mrv0541 12191220562D          

 22 22  0  0  0  0            999 V2000
    3.7935    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    0.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059896 (6-Ethyl-o-cresol)

HMDB0059896
     RDKit          3D
6-Ethyl-o-cresol
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.0632    0.1743   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.7066    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.0130    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    1.3852    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    2.0593    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.3200   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.0601   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -0.8995   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.7216    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -2.1080    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    0.6838   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.4245   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.9439    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6941   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.8830    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    1.9210    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.1384    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.8156   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.1262   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -1.8197    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -0.3233   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310   -2.6617    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0059896 (6-Ethyl-o-cresol)

519333
  Mrv0541 12191220562D          

 22 22  0  0  0  0            999 V2000
    3.7935    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    0.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059896

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3

> <INCHI_KEY>
CIRRFAQIWQFQSS-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.771405114759773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-6-methylphenol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.1410919379999998

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.669783104325719

> <JCHEM_PKA_STRONGEST_BASIC>
-5.456700831940823

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.722300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-6-methylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059896 (6-Ethyl-o-cresol)

HMDB0059896
     RDKit          3D
6-Ethyl-o-cresol
 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.0632    0.1743   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.7066    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.0130    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    1.3852    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    2.0593    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.3200   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.0601   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -0.8995   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.7216    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -2.1080    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900    0.6838   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.4245   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    0.9439    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6941   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.8830    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    1.9210    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.1384    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.8156   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.1262   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823   -1.8197    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -0.3233   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310   -2.6617    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
M  END
Download

PDB for HMDB0059896 (6-Ethyl-o-cresol)

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 519333                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       7.081   2.071   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.747  -0.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414   0.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081   0.531   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.415  -0.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -1.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -1.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -0.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -2.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.749   0.531   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.028   1.263   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.800   1.263   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       4.921  -2.256   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       9.242  -2.256   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.603   0.588   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       2.253  -0.716   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.557  -1.066   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.081  -3.504   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      10.226  -0.296   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      10.576   1.009   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.271   1.358   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.908   2.549   0.000  0.00  0.00           H+0
CONECT    1    4   22                                                       
CONECT    2    3    4    6                                                  
CONECT    3    2    8   11   12                                             
CONECT    4    1    2    5                                                  
CONECT    5    4    7   10                                                  
CONECT    6    2    9   13                                                  
CONECT    7    5    9   14                                                  
CONECT    8    3   15   16   17                                             
CONECT    9    6    7   18                                                  
CONECT   10    5   19   20   21                                             
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   10                                                            
CONECT   22    1                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END
Download

3D PDB for HMDB0059896 (6-Ethyl-o-cresol)

COMPND    HMDB0059896
HETATM    1  C1  UNL     1      -3.063   0.174  -0.044  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.915  -0.707   0.459  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.608  -0.013   0.233  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.536   1.385   0.224  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.664   2.059   0.019  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.799   1.320  -0.175  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.772  -0.060  -0.175  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.990  -0.900  -0.403  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.555  -0.722   0.031  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.601  -2.108   0.019  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.690   0.684  -0.946  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.974  -0.424  -0.265  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.231   0.944   0.730  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.960  -1.694  -0.092  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.121  -0.883   1.532  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.463   1.921   0.380  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.659   3.138   0.009  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.771   1.816  -0.331  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.117  -1.126  -1.471  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.982  -1.820   0.216  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.882  -0.323  -0.082  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.231  -2.662   0.131  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    9
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    9    9
CONECT    8   19   20   21
CONECT    9   10
CONECT   10   22
END
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SMILES for HMDB0059896 (6-Ethyl-o-cresol)

[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for HMDB0059896 (6-Ethyl-o-cresol)

InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name2-ethyl-6-methylphenol
Traditional Name2-ethyl-6-methylphenol
CAS Registry NumberNot Available
SMILES
[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3
InChI KeyCIRRFAQIWQFQSS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassCresols
Direct ParentOrtho cresols
Alternative Parents
Substituents
  • O-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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
PropertyValueSource
Water Solubility2.18 g/LALOGPS
logP2.83ALOGPS
logP3.14ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)10.67ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.72 m³·mol⁻¹ChemAxon
Polarizability15.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.82431661259
DarkChem[M-H]-127.38731661259
DeepCCS[M+H]+141.95530932474
DeepCCS[M-H]-139.61130932474
DeepCCS[M-2H]-173.40930932474
DeepCCS[M+Na]+148.60930932474
AllCCS[M+H]+128.532859911
AllCCS[M+H-H2O]+124.132859911
AllCCS[M+NH4]+132.732859911
AllCCS[M+Na]+133.932859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-128.932859911
AllCCS[M+HCOO]-130.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Ethyl-o-cresol[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]1745.0Standard polar33892256
6-Ethyl-o-cresol[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]1169.8Standard non polar33892256
6-Ethyl-o-cresol[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]1178.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Ethyl-o-cresol,1TMS,isomer #1CCC1=CC=CC(C)=C1O[Si](C)(C)C1298.4Semi standard non polar33892256
6-Ethyl-o-cresol,1TBDMS,isomer #1CCC1=CC=CC(C)=C1O[Si](C)(C)C(C)(C)C1548.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Ethyl-o-cresol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-2900000000-3287d98e539a86d6ec7e2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Ethyl-o-cresol GC-MS (1 TMS) - 70eV, Positivesplash10-006x-5900000000-5d7c736a216168e222dd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Ethyl-o-cresol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 10V, Positive-QTOFsplash10-000i-0900000000-fb3ed897e7e9532ffdfb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 20V, Positive-QTOFsplash10-000i-3900000000-3d3d21a163e28de9c9c92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 40V, Positive-QTOFsplash10-0v00-9300000000-801c94d584ca2b8e1b7f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 10V, Negative-QTOFsplash10-000i-0900000000-9df30ee2ed486bfd43c42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 20V, Negative-QTOFsplash10-000i-0900000000-fcf97479c93ba22e89b62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 40V, Negative-QTOFsplash10-0ap0-4900000000-aab74c33012593157bb02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 10V, Positive-QTOFsplash10-08g0-1900000000-612e5f202ff761214e4b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 20V, Positive-QTOFsplash10-0a4r-7900000000-c4dd27fa57e2f59595e12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 40V, Positive-QTOFsplash10-0fvl-9100000000-688421076224619a033a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 10V, Negative-QTOFsplash10-000i-0900000000-3d153ee27562ca42735c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 20V, Negative-QTOFsplash10-0019-0900000000-1ad8273d4db3eb57a7ae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Ethyl-o-cresol 40V, Negative-QTOFsplash10-001i-0900000000-09c955f60aa7ee361d532021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519333
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 ReferencesNot Available