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Showing metabocard for 5-Isopropyl-2-methylphenol (HMDB0035770)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:47:28 UTC
Update Date2023-02-21 17:24:54 UTC
HMDB IDHMDB0035770
Secondary Accession Numbers
  • HMDB35770
Metabolite Identification
Common Name5-Isopropyl-2-methylphenol
Description5-Isopropyl-2-methylphenol, also known as 2-hydroxy-p-cymene or 2-p-cymenol, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes is known to occur mainly through the methyl-erythritol-phosphate (MEP) pathway in the plastids. Geranyl diphosphate (GPP) is a key intermediate in the biosynthesis of cyclic monoterpenes. GPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. 5-Isopropyl-2-methylphenol is a very hydrophobic molecule, practically insoluble in water, but fairly soluble in organic solvents. Thus, 5-Isopropyl-2-methylphenol is considered to be an isoprenoid lipid molecule. Thymol is found in the essential oil of thyme and in the essential oils of several different plants. It can be extracted from Thymus vulgaris (common thyme), Ajwain and various other kinds of plants as a white crystalline substance of a pleasant aromatic odor and strong antiseptic properties. Thymol also provides the distinctive, strong flavor of the culinary herb thyme, also produced from T. vulgaris. Thymol has also been identified as a volatile compound found in cannabis samples obtained from police seizures (PMID:26657499 ).
Structure
Data?1677000294
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035770 (5-Isopropyl-2-methylphenol)

Carvacrol
  Mrv1652303202019012D          
  Marvin  03121213492D          
 11 11  0  0  0  0            999 V2000
   13.2004   -4.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -6.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -5.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -3.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -7.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -7.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -7.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   -4.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  8  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
 11  2  1  0  0  0  0
  7  1  1  0  0  0  0
 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035770 (5-Isopropyl-2-methylphenol)

HMDB0035770
     RDKit          3D
5-Isopropyl-2-methylphenol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6858   -0.1916    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -0.1310    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -0.9895   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -0.8524   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    0.1259   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.2360   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.4277   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -1.0444    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.9809    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.8654    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.7518    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -1.2137    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    0.1765    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.5243   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -1.7604   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -1.5536   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    1.0918    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    1.0711   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -0.5317   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    0.9384   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.7610   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -1.4647    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -0.8849    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    1.7385    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.4505    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 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
 11 25  1  0
M  END
Download

3D SDF for HMDB0035770 (5-Isopropyl-2-methylphenol)

Carvacrol
  Mrv1652303202019012D          
  Marvin  03121213492D          
 11 11  0  0  0  0            999 V2000
   13.2004   -4.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -6.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -6.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -5.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -3.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2004   -7.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9244   -7.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4945   -7.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6302   -4.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  4  5  1  0  0  0  0
  3  4  2  0  0  0  0
  8  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  2  0  0  0  0
 11  2  1  0  0  0  0
  7  1  1  0  0  0  0
 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035770

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

> <INCHI_KEY>
RECUKUPTGUEGMW-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.87955129915772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.428111034333333

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.422968132468661

> <JCHEM_PKA_STRONGEST_BASIC>
-5.466114337746284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.270900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carvacrol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035770 (5-Isopropyl-2-methylphenol)

HMDB0035770
     RDKit          3D
5-Isopropyl-2-methylphenol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6858   -0.1916    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -0.1310    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -0.9895   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -0.8524   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    0.1259   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.2360   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.4277   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -1.0444    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.9809    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.8654    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.7518    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -1.2137    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    0.1765    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.5243   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -1.7604   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -1.5536   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    1.0918    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    1.0711   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -0.5317   -2.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    0.9384   -2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.7610   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -1.4647    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -0.8849    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    1.7385    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.4505    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 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
 11 25  1  0
M  END
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PDB for HMDB0035770 (5-Isopropyl-2-methylphenol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Carvacrol                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      24.641  -8.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.992  -9.641   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.992 -11.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.641 -11.964   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.323 -11.201   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.323  -9.676   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.641  -7.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.641 -13.524   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.992 -14.286   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.323 -14.286   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      27.310  -8.879   0.000  0.00  0.00           O+0
CONECT    1    6    2    7                                                  
CONECT    2    3    1   11                                                  
CONECT    3    4    2                                                       
CONECT    4    5    3    8                                                  
CONECT    5    6    4                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0035770 (5-Isopropyl-2-methylphenol)

COMPND    HMDB0035770
HETATM    1  C1  UNL     1       3.686  -0.192   0.294  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.212  -0.131   0.117  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.501  -0.990  -0.691  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.118  -0.852  -0.792  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.572   0.126  -0.102  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.037   0.236  -0.237  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.503   0.428  -1.643  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.639  -1.044   0.307  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.155   0.981   0.707  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.525   0.865   0.823  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.190   1.752   1.647  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.089  -1.214   0.161  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.931   0.176   1.322  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.136   0.524  -0.425  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.033  -1.760  -1.237  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.375  -1.554  -1.439  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.389   1.092   0.406  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.430   1.071  -1.613  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.791  -0.532  -2.111  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.797   0.938  -2.300  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.677  -1.761  -0.555  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.970  -1.465   1.086  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.647  -0.885   0.700  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.406   1.738   1.238  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.657   2.451   2.135  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   10
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6    9
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   10   24
CONECT   10   11
CONECT   11   25
END
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SMILES for HMDB0035770 (5-Isopropyl-2-methylphenol)

CC(C)C1=CC(O)=C(C)C=C1
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INCHI for HMDB0035770 (5-Isopropyl-2-methylphenol)

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-2-methyl-5-isopropylbenzeneChEBI
1-Methyl-2-hydroxy-4-isopropylbenzeneChEBI
2-Hydroxy-p-cymeneChEBI
2-Methyl-5-(1-methylethyl)phenolChEBI
2-Methyl-5-isopropylphenolChEBI
2-p-CymenolChEBI
3-Isopropyl-6-methylphenolChEBI
5-Isopropyl-O-cresolChEBI
2-Hydroxy-4-isopropyl-1-methylbenzeneHMDB
2-HydroxycymeneHMDB
2-Methyl-5-(1-methylethyl)-phenolHMDB
3-Isopropyl-6-methyl-phenolHMDB
5-Isopropyl-2-methyl-phenolHMDB
6-Methyl-3-isopropylphenolHMDB
AntioxineHMDB
BENZENE,2-hydroxy,4-isopropyl,1-methyl carvacrolHMDB
CarvacrolHMDB
CymenolHMDB
CymophenolHMDB
FEMA 2245HMDB
Hydroxy-P-cymeneHMDB
Isopropyl-O-cresolHMDB
IsothymolHMDB
Isothymol (=2-isopropyl-4-methyl phenol)HMDB
KarvakrolHMDB
Methyl-5-(1-methylethyl)phenolHMDB
O-ThymolHMDB
OxycymolHMDB
P-Cymen-2-olHMDB
P-Cymene-2-olHMDB
P-Mentha-1,3,5-trien-2-olHMDB
5-Isopropyl-2-methylphenolChEBI
Chemical FormulaC10H14O
Average Molecular Weight150.221
Monoisotopic Molecular Weight150.104465071
IUPAC Name2-methyl-5-(propan-2-yl)phenol
Traditional Namecarvacrol
CAS Registry Number499-75-2
SMILES
CC(C)C1=CC(O)=C(C)C=C1
InChI Identifier
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
InChI KeyRECUKUPTGUEGMW-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
  • Cumene
  • Phenylpropane
  • O-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point3.5 °CNot Available
Boiling Point237.70 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.25 mg/mL at 25 °CNot Available
LogP3.49Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP3.2ALOGPS
logP3.43ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)10.42ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.27 m³·mol⁻¹ChemAxon
Polarizability17.88 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]+133.6231661259
DarkChem[M-H]-131.18731661259
DeepCCS[M+H]+140.5830932474
DeepCCS[M-H]-137.4230932474
DeepCCS[M-2H]-174.50530932474
DeepCCS[M+Na]+150.04330932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.932859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-135.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Isopropyl-2-methylphenolCC(C)C1=CC(O)=C(C)C=C12161.4Standard polar33892256
5-Isopropyl-2-methylphenolCC(C)C1=CC(O)=C(C)C=C11232.8Standard non polar33892256
5-Isopropyl-2-methylphenolCC(C)C1=CC(O)=C(C)C=C11296.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Isopropyl-2-methylphenol,1TMS,isomer #1CC1=CC=C(C(C)C)C=C1O[Si](C)(C)C1324.5Semi standard non polar33892256
5-Isopropyl-2-methylphenol,1TBDMS,isomer #1CC1=CC=C(C(C)C)C=C1O[Si](C)(C)C(C)(C)C1563.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 5-Isopropyl-2-methylphenol EI-B (Non-derivatized)splash10-000i-1900000000-ef32f1d484b3c21ba1342017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Isopropyl-2-methylphenol EI-B (Non-derivatized)splash10-000i-0900000000-b0006c01682dd3cd50322017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Isopropyl-2-methylphenol EI-B (Non-derivatized)splash10-000i-6900000000-b77d2bc899f0364b95e62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Isopropyl-2-methylphenol EI-B (Non-derivatized)splash10-000i-1900000000-ef32f1d484b3c21ba1342018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Isopropyl-2-methylphenol EI-B (Non-derivatized)splash10-000i-0900000000-b0006c01682dd3cd50322018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 5-Isopropyl-2-methylphenol EI-B (Non-derivatized)splash10-000i-6900000000-b77d2bc899f0364b95e62018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Isopropyl-2-methylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0k9i-3900000000-3be7e2bf4cdcc1a3e9982016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Isopropyl-2-methylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-0ab9-9770000000-bfcdd12ac3af31af5d4d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Isopropyl-2-methylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-3900000000-33df3527bcfd42c1888b2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol QTOF 3V, positive-QTOFsplash10-0udi-0900000000-712524634787b62739222020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol n/a 10V, positive-QTOFsplash10-0a4i-0900000000-68880fe4b40d01db17162020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 10V, Positive-QTOFsplash10-0udi-0900000000-8a9c632983ea0192ea862016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 20V, Positive-QTOFsplash10-0udi-2900000000-4025c9fcbf16ad5dc8692016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 40V, Positive-QTOFsplash10-0lec-9500000000-d3d61486758aa2c087bd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 10V, Negative-QTOFsplash10-0002-0900000000-15cb932418fd2314ac112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 20V, Negative-QTOFsplash10-0002-0900000000-d2de9111b421bbc526082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 40V, Negative-QTOFsplash10-00ls-3900000000-cae7a0406163986d258d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 10V, Negative-QTOFsplash10-0002-0900000000-22917433edc8ad9dbc2e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 20V, Negative-QTOFsplash10-0002-0900000000-ec9ac6baa6857dfd0b602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 40V, Negative-QTOFsplash10-05o3-7900000000-102f2168cf41515b9d4d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 10V, Positive-QTOFsplash10-0k96-6900000000-a06e5e505d76cfe47ff12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 20V, Positive-QTOFsplash10-0006-9400000000-97275967d77e94a700742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol 40V, Positive-QTOFsplash10-004l-9100000000-623acc544c8c7c8ef29a2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart 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
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID672
FooDB IDFDB014512
KNApSAcK IDC00000156
Chemspider ID21105867
KEGG Compound IDC09840
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarvacrol
METLIN IDNot Available
PubChem Compound10364
PDB IDNot Available
ChEBI ID3440
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027311
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Alali F, Al-Lafi T: GC-MS analysis and bioactivity testing of the volatile oil from the leaves of the toothbrush tree Salvadora persica L. Nat Prod Res. 2003 Jun;17(3):189-94. [PubMed:12737403 ]
  2. Bekhechi C, Boti JB, Bekkara FA, Abdelouahid DE, Casanova J, Tomi F: Isothymol in Ajowan essential oil. Nat Prod Commun. 2010 Jul;5(7):1107-10. [PubMed:20734951 ]
  3. Rashid KA, Mumma RO: Screening pesticides for their ability to damage bacterial DNA. J Environ Sci Health B. 1986 Aug;21(4):319-34. [PubMed:3531299 ]
  4. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  5. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  6. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  7. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  8. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.