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Showing metabocard for 2-Isopropyl-5-methylphenol acetate (HMDB0303499)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:21:28 UTC
Update Date2021-09-24 02:21:28 UTC
HMDB IDHMDB0303499
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Isopropyl-5-methylphenol acetate
Description2-isopropyl-5-methylphenol acetate is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. 2-isopropyl-5-methylphenol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-isopropyl-5-methylphenol acetate can be found in common thyme and pot marjoram, which makes 2-isopropyl-5-methylphenol acetate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303499 (2-Isopropyl-5-methylphenol acetate)


  Mrv0541 02241216002D          

 14 14  0  0  0  0            999 V2000
    0.3202   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for HMDB0303499 (2-Isopropyl-5-methylphenol acetate)

HMDB0303499
     RDKit          3D
2-Isopropyl-5-methylphenol acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6772   -1.3800    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -1.4608    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -2.4541    0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -0.4642   -0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -0.3905   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -1.5066   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.4846   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -2.7228   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.2572   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.8151   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    0.7997   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    1.9874    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    2.9826   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.8938    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -1.7521   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -2.0681    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -0.3650    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -2.4324   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -3.6170   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -2.9664   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -2.5978   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.2766   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    1.7701    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    2.6202    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    2.7670   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.9833   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    2.8833   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    2.7831    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    0.9227    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    1.9879    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END
Download

3D SDF for HMDB0303499 (2-Isopropyl-5-methylphenol acetate)


  Mrv0541 02241216002D          

 14 14  0  0  0  0            999 V2000
    0.3202   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303499

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=C(C)C=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3

> <INCHI_KEY>
WFMIUXMJJBBOGJ-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.812839450011964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)phenyl acetate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.3389373303333327

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.142093867339765

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.4224

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303499 (2-Isopropyl-5-methylphenol acetate)

HMDB0303499
     RDKit          3D
2-Isopropyl-5-methylphenol acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6772   -1.3800    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -1.4608    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -2.4541    0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -0.4642   -0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -0.3905   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -1.5066   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -1.4846   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -2.7228   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.2572   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.8151   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    0.7997   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    1.9874    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945    2.9826   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.8938    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -1.7521   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -2.0681    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -0.3650    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -2.4324   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -3.6170   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -2.9664   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -2.5978   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.2766   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    1.7701    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    2.6202    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    2.7670   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.9833   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    2.8833   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    2.7831    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    0.9227    1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    1.9879    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END
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PDB for HMDB0303499 (2-Isopropyl-5-methylphenol acetate)

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       0.598  -1.196   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.598  -0.448   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.944  -1.196   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.598   1.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.598   1.794   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.944   1.046   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.944  -0.448   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.290  -1.196   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.290   1.196   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.944   1.794   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.944   3.440   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.747  -3.440   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.944  -2.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.290  -3.440   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   13                                                       
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    3   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0303499 (2-Isopropyl-5-methylphenol acetate)

COMPND    HMDB0303499
HETATM    1  C1  UNL     1       3.677  -1.380   0.182  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.174  -1.461   0.274  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.625  -2.454   0.798  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.377  -0.464  -0.221  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.047  -0.390  -0.241  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.758  -1.507  -0.489  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.107  -1.485  -0.544  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.901  -2.723  -0.816  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.822  -0.257  -0.350  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.010   0.815  -0.101  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.628   0.800  -0.042  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.116   1.987   0.388  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.394   2.983  -0.721  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.072   1.894   1.512  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.005  -1.752  -0.839  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.106  -2.068   0.920  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.025  -0.365   0.385  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.218  -2.432  -0.633  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.462  -3.617  -0.289  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.828  -2.966  -1.893  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.946  -2.598  -0.570  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.871  -0.277  -0.410  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.574   1.770   0.047  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.788   2.620   0.925  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.405   2.767  -1.182  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.442   3.983  -0.291  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.416   2.883  -1.462  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.753   2.783   1.549  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.590   0.923   1.592  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.521   1.988   2.522  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7   18
CONECT    7    8    9    9
CONECT    8   19   20   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12
CONECT   12   13   14   24
CONECT   13   25   26   27
CONECT   14   28   29   30
END
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SMILES for HMDB0303499 (2-Isopropyl-5-methylphenol acetate)

CC(C)C1=CC=C(C)C=C1OC(C)=O
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INCHI for HMDB0303499 (2-Isopropyl-5-methylphenol acetate)

InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Methyl-2-(propan-2-yl)phenyl acetic acidGenerator
2-Isopropyl-5-methylphenol acetic acidGenerator
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name5-methyl-2-(propan-2-yl)phenyl acetate
Traditional Namethymyl acetate
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC=C(C)C=C1OC(C)=O
InChI Identifier
InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
InChI KeyWFMIUXMJJBBOGJ-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
  • Phenol ester
  • Cumene
  • Phenylpropane
  • Phenoxy compound
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological roleIndustrial application
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
logP3.57ALOGPS
logP3.34ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.42 m³·mol⁻¹ChemAxon
Polarizability21.81 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]+140.52832859911
AllCCS[M+H-H2O]+136.34132859911
AllCCS[M+Na]+145.5532859911
AllCCS[M+NH4]+144.42632859911
AllCCS[M-H]-145.0932859911
AllCCS[M+Na-2H]-145.86432859911
AllCCS[M+HCOO]-146.80232859911
DeepCCS[M+H]+146.30630932474
DeepCCS[M-H]-143.47630932474
DeepCCS[M-2H]-179.54330932474
DeepCCS[M+Na]+155.08130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 10V, Positive-QTOFsplash10-0006-0900000000-d06e6d5a1d1607ff67812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 20V, Positive-QTOFsplash10-0f89-1900000000-877ff86a2536ca0472382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 40V, Positive-QTOFsplash10-001i-3900000000-eea389b7b2bb015b2c722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 10V, Negative-QTOFsplash10-0007-0900000000-10ca9210ff1ef9156ef32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 20V, Negative-QTOFsplash10-0005-2900000000-3415eac2b74f1faf6c852016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 40V, Negative-QTOFsplash10-053s-3900000000-dd1c83d1da61b16e0fd02016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 10V, Positive-QTOFsplash10-0006-1900000000-0e529031d41a433be65f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 20V, Positive-QTOFsplash10-052e-1900000000-f11b347ced0e33e3f88a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 40V, Positive-QTOFsplash10-054o-9600000000-ad5115659f440006eda92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 10V, Negative-QTOFsplash10-0002-0900000000-8e96b658b999af249a3a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 20V, Negative-QTOFsplash10-052b-7900000000-b38d811318b7327d1fdb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-5-methylphenol acetate 40V, Negative-QTOFsplash10-0a5c-9700000000-459c311f58544a53d6072021-10-21Wishart 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 IDFDB014796
KNApSAcK IDC00003065
Chemspider ID61550
KEGG Compound IDC09909
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available