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Showing metabocard for 4-Isopropyl-2-methoxy-1-methylbenzene (HMDB0303465)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:06:14 UTC
Update Date2021-09-24 02:06:14 UTC
HMDB IDHMDB0303465
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Isopropyl-2-methoxy-1-methylbenzene
Description4-isopropyl-2-methoxy-1-methylbenzene, also known as O-methylcarvacrol, is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. 4-isopropyl-2-methoxy-1-methylbenzene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-isopropyl-2-methoxy-1-methylbenzene is a herbal, leafy, and spicy tasting compound and can be found in a number of food items such as common oregano, pepper (spice), winter savory, and summer savory, which makes 4-isopropyl-2-methoxy-1-methylbenzene a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303465 (4-Isopropyl-2-methoxy-1-methylbenzene)


  Mrv0541 02241217462D          

 12 12  0  0  0  0            999 V2000
    1.7482    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    1.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303465 (4-Isopropyl-2-methoxy-1-methylbenzene)

HMDB0303465
     RDKit          3D
4-Isopropyl-2-methoxy-1-methylbenzene
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.8468    1.0084    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    0.1054    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -0.1892    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    0.4384    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.1686   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    0.8244    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    1.5954   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -0.2250    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.7688   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -1.4228   -1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -1.1233   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -1.7848   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    1.8956    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    1.3797    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.6110    3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    1.1851    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    1.5573    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.1762   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    2.6622   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    1.4713   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -0.5275   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    0.1589    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -1.0791    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.9926   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -2.1485   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -2.8625   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -1.7853   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -1.3285   -1.8921 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
  6  7  1  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0303465 (4-Isopropyl-2-methoxy-1-methylbenzene)


  Mrv0541 02241217462D          

 12 12  0  0  0  0            999 V2000
    1.7482    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    1.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303465

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3

> <INCHI_KEY>
YVLHTQPPMZOCOW-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.2441

> <EXACT_MASS>
164.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.830931357652567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-1-methyl-4-(propan-2-yl)benzene

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.574005090333333

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822150815180123

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
51.7532

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-isopropyl-2-methoxy-1-methylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303465 (4-Isopropyl-2-methoxy-1-methylbenzene)

HMDB0303465
     RDKit          3D
4-Isopropyl-2-methoxy-1-methylbenzene
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.8468    1.0084    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    0.1054    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -0.1892    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    0.4384    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    0.1686   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    0.8244    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    1.5954   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -0.2250    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.7688   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -1.4228   -1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -1.1233   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -1.7848   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    1.8956    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    1.3797    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.6110    3.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    1.1851    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    1.5573    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.1762   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    2.6622   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    1.4713   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -0.5275   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    0.1589    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -1.0791    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.9926   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -2.1485   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -2.8625   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464   -1.7853   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -1.3285   -1.8921 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
  6  7  1  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
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PDB for HMDB0303465 (4-Isopropyl-2-methoxy-1-methylbenzene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.263   1.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.049   0.379   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.049  -1.138   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.682  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.682  -1.138   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.682   0.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.682   1.138   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.682   2.656   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.682   3.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.897  -3.415   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.897  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.263  -1.138   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0303465 (4-Isopropyl-2-methoxy-1-methylbenzene)

COMPND    HMDB0303465
HETATM    1  C1  UNL     1       2.847   1.008   2.044  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.700   0.105   1.008  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.564  -0.189   0.316  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.366   0.438   0.613  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.800   0.169  -0.062  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.101   0.824   0.232  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.611   1.595  -0.975  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.074  -0.225   0.679  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.757  -0.769  -1.074  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.432  -1.423  -1.402  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.586  -1.123  -0.699  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.882  -1.785  -1.001  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.192   1.896   1.879  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.892   1.380   2.049  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.605   0.611   3.047  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.308   1.185   1.411  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.988   1.557   1.071  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.265   1.176  -1.923  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.405   2.662  -0.857  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.725   1.471  -0.961  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.714  -0.528  -0.175  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.695   0.159   1.532  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.510  -1.079   1.083  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.666  -0.993  -1.615  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.451  -2.149  -2.190  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.632  -2.862  -1.202  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.546  -1.785  -0.115  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.308  -1.329  -1.892  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   16
CONECT    5    6    9    9
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12
CONECT   12   26   27   28
END
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SMILES for HMDB0303465 (4-Isopropyl-2-methoxy-1-methylbenzene)

COC1=CC(=CC=C1C)C(C)C
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INCHI for HMDB0303465 (4-Isopropyl-2-methoxy-1-methylbenzene)

InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
O-MethylcarvacrolChEMBL
Chemical FormulaC11H16O
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
IUPAC Name2-methoxy-1-methyl-4-(propan-2-yl)benzene
Traditional Name4-isopropyl-2-methoxy-1-methylbenzene
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC=C1C)C(C)C
InChI Identifier
InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3
InChI KeyYVLHTQPPMZOCOW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Phenylpropane
  • Cumene
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP4.1ALOGPS
logP3.57ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.75 m³·mol⁻¹ChemAxon
Polarizability19.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+132.73332859911
AllCCS[M+H-H2O]+128.2732859911
AllCCS[M+Na]+138.09632859911
AllCCS[M+NH4]+136.89532859911
AllCCS[M-H]-137.52432859911
AllCCS[M+Na-2H]-138.70932859911
AllCCS[M+HCOO]-140.08832859911
DeepCCS[M+H]+142.3430932474
DeepCCS[M-H]-139.62230932474
DeepCCS[M-2H]-175.56230932474
DeepCCS[M+Na]+151.130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 10V, Positive-QTOFsplash10-014i-0900000000-8830ce71e6b0d231ffeb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 20V, Positive-QTOFsplash10-014i-1900000000-03320df80f326a8a8fe02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 40V, Positive-QTOFsplash10-0le9-8900000000-695ab4b52a9ab92989d42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 10V, Negative-QTOFsplash10-03di-0900000000-c3a36fbc94eb18911c372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 20V, Negative-QTOFsplash10-03di-0900000000-1a3e812064264f04aa942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 40V, Negative-QTOFsplash10-00l2-3900000000-b62784b5c5c18ff28d062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 10V, Positive-QTOFsplash10-014l-2900000000-439021fa5908647c031b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 20V, Positive-QTOFsplash10-00dl-6900000000-456ed09b76e5b8d494b42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 40V, Positive-QTOFsplash10-004i-9400000000-88d1f9c5d2ecb61de75b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 10V, Negative-QTOFsplash10-03di-0900000000-defd12a7f890bc9459182021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 20V, Negative-QTOFsplash10-03di-0900000000-cd1bd60e975cacab15e82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Isopropyl-2-methoxy-1-methylbenzene 40V, Negative-QTOFsplash10-03di-0900000000-9bbdd04ce3eeba329b0b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB013868
KNApSAcK IDC00055753
Chemspider ID72944
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80790
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