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Showing metabocard for 3,5-Dimethoxytoluene (HMDB0059853)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:33:05 UTC
Update Date2023-02-21 17:29:30 UTC
HMDB IDHMDB0059853
Secondary Accession Numbers
  • HMDB59853
Metabolite Identification
Common Name3,5-Dimethoxytoluene
Description3,5-Dimethoxytoluene, also known as DMT or orcinol dimethyl ether, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 3,5-Dimethoxytoluene is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds contaiing a methoxybenzene or a derivative thereof.
Structure
Data?1677000570
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059853 (3,5-Dimethoxytoluene)

77844
  Mrv0541 12191221372D          

 23 23  0  0  0  0            999 V2000
    1.6500   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
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3D MOL for HMDB0059853 (3,5-Dimethoxytoluene)

HMDB0059853
     RDKit          3D
3,5-Dimethoxytoluene
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.3278   -1.6116    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -0.3003    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -0.0491    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.2457   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    1.5676   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    2.9970   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    0.5727   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.7292    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.7685    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -1.5330    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.0408    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.9341    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -2.2782   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -1.6379    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    2.0288   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    3.1873   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    3.5304    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.3720   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.8362   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -1.0240    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -2.4604   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -0.8884   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -2.0821    0.3245 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0059853 (3,5-Dimethoxytoluene)

77844
  Mrv0541 12191221372D          

 23 23  0  0  0  0            999 V2000
    1.6500   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059853

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3

> <INCHI_KEY>
RIZBLVRXRWHLFA-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.83841989566584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dimethoxy-5-methylbenzene

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.171324674

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.534991701295333

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
44.0256

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethoxy-5-methylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059853 (3,5-Dimethoxytoluene)

HMDB0059853
     RDKit          3D
3,5-Dimethoxytoluene
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.3278   -1.6116    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -0.3003    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -0.0491    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.2457   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    1.5676   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    2.9970   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    0.5727   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.7292    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.7685    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -1.5330    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.0408    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.9341    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -2.2782   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -1.6379    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    2.0288   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    3.1873   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    3.5304    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.3720   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.8362   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -1.0240    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -2.4604   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -0.8884   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -2.0821    0.3245 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

PDB for HMDB0059853 (3,5-Dimethoxytoluene)

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 77844                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       3.080  -1.925   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.747   2.695   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.081  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081   3.465   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       7.908   0.862   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       5.747  -2.880   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       3.587   0.862   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       7.937  -2.752   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       9.242  -2.402   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       8.892  -1.098   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.125  -3.465   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.080  -4.420   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.035  -3.465   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       7.559   2.638   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.908   3.942   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.604   4.292   0.000  0.00  0.00           H+0
CONECT    1    4   10                                                       
CONECT    2    5   11                                                       
CONECT    3    6    7    9                                                  
CONECT    4    1    7    8                                                  
CONECT    5    2    6    8                                                  
CONECT    6    3    5   12                                                  
CONECT    7    3    4   13                                                  
CONECT    8    4    5   14                                                  
CONECT    9    3   15   16   17                                             
CONECT   10    1   18   19   20                                             
CONECT   11    2   21   22   23                                             
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   11                                                            
CONECT   23   11                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END
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3D PDB for HMDB0059853 (3,5-Dimethoxytoluene)

COMPND    HMDB0059853
HETATM    1  C1  UNL     1       3.328  -1.612   0.420  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.843  -0.300   0.217  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.490  -0.049   0.099  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.056   1.246  -0.099  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.280   1.568  -0.226  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.598   2.997  -0.434  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.213   0.573  -0.154  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.808  -0.729   0.043  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.706  -1.768   0.123  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.096  -1.533   0.004  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.536  -1.041   0.169  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.093  -1.934   1.456  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.775  -2.278  -0.271  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.425  -1.638   0.240  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.826   2.029  -0.153  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.649   3.187  -0.651  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.246   3.530   0.495  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.088   3.372  -1.239  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.247   0.836  -0.254  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.452  -1.024   0.916  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.666  -2.460  -0.130  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.333  -0.888  -0.892  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.834  -2.082   0.324  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   15
CONECT    5    6    7    7
CONECT    6   16   17   18
CONECT    7    8   19
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   20   21   22
CONECT   11   23
END
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SMILES for HMDB0059853 (3,5-Dimethoxytoluene)

[H]C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H]
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INCHI for HMDB0059853 (3,5-Dimethoxytoluene)

InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,5-Dimethoxy-3-methylbenzeneChEBI
5-Methylresorcinol dimethyl etherChEBI
DMTChEBI
Orcinol dimethyl etherChEBI
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Name1,3-dimethoxy-5-methylbenzene
Traditional Name1,3-dimethoxy-5-methylbenzene
CAS Registry NumberNot Available
SMILES
[H]C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
InChI KeyRIZBLVRXRWHLFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Toluene
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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 Solubility0.72 g/LALOGPS
logP2.53ALOGPS
logP2.17ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.03 m³·mol⁻¹ChemAxon
Polarizability16.84 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]+134.45531661259
DarkChem[M-H]-133.03531661259
DeepCCS[M+H]+141.78930932474
DeepCCS[M-H]-139.39330932474
DeepCCS[M-2H]-172.81930932474
DeepCCS[M+Na]+148.5930932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.832859911
AllCCS[M+NH4]+136.132859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-131.232859911
AllCCS[M+Na-2H]-132.732859911
AllCCS[M+HCOO]-134.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.4.36 minutes32390414
Predicted by Siyang on May 30, 202214.77 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.05 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1830.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid524.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid202.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid334.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid250.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid602.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid640.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)141.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1279.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid473.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1228.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid407.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid424.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate450.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA391.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water24.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-Dimethoxytoluene[H]C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H]1969.0Standard polar33892256
3,5-Dimethoxytoluene[H]C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H]1211.9Standard non polar33892256
3,5-Dimethoxytoluene[H]C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H]1362.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethoxytoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-2900000000-e81d527117d896ca23c72016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dimethoxytoluene 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 - 3,5-Dimethoxytoluene 10V, Positive-QTOFsplash10-0udi-0900000000-e9843c09316f4d3f94702016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethoxytoluene 20V, Positive-QTOFsplash10-0udi-0900000000-5a791d6e09d58baee78f2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethoxytoluene 40V, Positive-QTOFsplash10-00xu-9600000000-9b8627077783f2f300e32016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethoxytoluene 10V, Negative-QTOFsplash10-0udi-0900000000-e9669240958910d1806c2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethoxytoluene 20V, Negative-QTOFsplash10-0udi-0900000000-8880163654958dd7f3522016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethoxytoluene 40V, Negative-QTOFsplash10-0a4i-9500000000-91074ec17ecf848e236c2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethoxytoluene 10V, Negative-QTOFsplash10-0udi-0900000000-3cd265ceef2fb5f5db202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethoxytoluene 20V, Negative-QTOFsplash10-0udi-0900000000-815b4286b6b115a05a472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethoxytoluene 40V, Negative-QTOFsplash10-0a4i-9100000000-ace89e15f2297ef81d592021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethoxytoluene 10V, Positive-QTOFsplash10-0udi-0900000000-08bbb5ec33e99e23da7e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethoxytoluene 20V, Positive-QTOFsplash10-0v00-5900000000-59f57fe90ec6ef0121ab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dimethoxytoluene 40V, Positive-QTOFsplash10-014l-9100000000-fea930fa9500c548dd672021-09-24Wishart 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+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 IDCPD-9502
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77844
PDB IDNot Available
ChEBI ID141217
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