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Showing metabocard for 2-(4-Methylphenyl)-2-propanol (HMDB0029652)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:48 UTC
Update Date2023-02-21 17:18:57 UTC
HMDB IDHMDB0029652
Secondary Accession Numbers
  • HMDB29652
Metabolite Identification
Common Name2-(4-Methylphenyl)-2-propanol
Description2-(4-Methylphenyl)-2-propanol, also known as 4-cymen-8-ol, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-(4-Methylphenyl)-2-propanol is a sweet, camphor, and cherry tasting compound. 2-(4-Methylphenyl)-2-propanol is found, on average, in the highest concentration within a few different foods, such as wild carrots (Daucus carota), carrots (Daucus carota ssp. sativus), and star anises (Illicium verum) and in a lower concentration in sweet marjorams (Origanum majorana), parsleys (Petroselinum crispum), and rosemaries (Rosmarinus officinalis). 2-(4-Methylphenyl)-2-propanol has also been detected, but not quantified in, several different foods, such as common thymes (Thymus vulgaris), citrus, common sages (Salvia officinalis), fruits, and garden tomatoes (Solanum lycopersicum). This could make 2-(4-methylphenyl)-2-propanol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-(4-Methylphenyl)-2-propanol.
Structure
Data?1676999937
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029652 (2-(4-Methylphenyl)-2-propanol)

Cymen-8-ol (p-)
  Mrv1652303202019022D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029652 (2-(4-Methylphenyl)-2-propanol)

HMDB0029652
     RDKit          3D
2-(4-Methylphenyl)-2-propanol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7749   -0.4956   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.3399   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.6353    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.7868    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -0.0295    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    0.2360    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -0.7165   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    1.6711   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    0.0870    1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -0.9761   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -1.1584   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420   -0.0436    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.1291   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -1.5337   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    1.2483    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    1.5462    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -1.7453   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.6663   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.4836   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    2.1887    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    2.2393   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    1.7418   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.8333    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.5927   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -1.8951   -1.5516 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
  6  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0029652 (2-(4-Methylphenyl)-2-propanol)

Cymen-8-ol (p-)
  Mrv1652303202019022D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029652

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)C(C)(C)O

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

> <INCHI_KEY>
XLPDVYGDNRIQFV-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.76631584833486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methylphenyl)propan-2-ol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.4164691310000004

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.630987898518796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9602058931878785

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.9721

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terpineol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029652 (2-(4-Methylphenyl)-2-propanol)

HMDB0029652
     RDKit          3D
2-(4-Methylphenyl)-2-propanol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7749   -0.4956   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -0.3399   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.6353    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.7868    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -0.0295    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    0.2360    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938   -0.7165   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    1.6711   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    0.0870    1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -0.9761   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -1.1584   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420   -0.0436    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.1291   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -1.5337   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    1.2483    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    1.5462    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -1.7453   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4686   -0.6663   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.4836   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    2.1887    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    2.2393   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    1.7418   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.8333    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.5927   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -1.8951   -1.5516 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
  6  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

PDB for HMDB0029652 (2-(4-Methylphenyl)-2-propanol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cymen-8-ol (p-)                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    9   10    5   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0029652 (2-(4-Methylphenyl)-2-propanol)

COMPND    HMDB0029652
HETATM    1  C1  UNL     1       3.775  -0.496  -0.267  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.288  -0.340  -0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.788   0.635   0.699  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.415   0.787   0.785  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.404  -0.029   0.023  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.877   0.236   0.160  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.694  -0.716  -0.657  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.076   1.671  -0.301  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.190   0.087   1.504  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.114  -0.976  -0.805  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.484  -1.158  -0.919  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.242  -0.044   0.610  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.083   0.129  -1.147  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.098  -1.534  -0.367  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.478   1.248   1.268  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.038   1.546   1.465  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.502  -1.745  -0.328  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.469  -0.666  -1.740  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.767  -0.484  -0.454  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.899   2.189   0.223  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.148   2.239  -0.046  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.230   1.742  -1.402  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.940  -0.833   1.765  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.555  -1.593  -1.385  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.948  -1.895  -1.552  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   10
CONECT    6    7    8    9
CONECT    7   17   18   19
CONECT    8   20   21   22
CONECT    9   23
CONECT   10   11   11   24
CONECT   11   25
END
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SMILES for HMDB0029652 (2-(4-Methylphenyl)-2-propanol)

CC1=CC=C(C=C1)C(C)(C)O
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INCHI for HMDB0029652 (2-(4-Methylphenyl)-2-propanol)

InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Cymen-8-olMeSH
p-Cymen-8-olMeSH
1-Methyl-4-(1-hydroxy-1-methylethyl)benzeneHMDB
1-Methyl-4-(alpha-hydroxyisopropyl)benzeneHMDB
2-(4-Methylphenyl)propan-2-olHMDB
2-(P-Methylphenyl)-2-propanolHMDB
2-P-Tolyl-2-propanolHMDB
8-Hydroxy-P-cymeneHMDB
8-P-CymenolHMDB
a,a,4-Trimethylbenzenemethanol, 9ciHMDB
a,a,4-Trimethylbenzyl alcohol, 8ciHMDB
a-Hydroxy-P-cymeneHMDB
alpha,alpha,4-Trimethyl-benzenemethanolHMDB
alpha,alpha,4-TrimethylbenzenemethanolHMDB
alpha,alpha,4-Trimethylbenzyl alcoholHMDB
Cimen-8-olHMDB
Cymen-8-olHMDB
Dimethyl-P-tolyl carbinolHMDB
Dimethyl-P-tolylcarbinolHMDB
FEMA 3242HMDB
laquo rhoraquo -Cymene-8-olHMDB
P,alpha,alpha-Trimethylbenzyl alcoholHMDB
P-(Hydroxyisopropyl)tolueneHMDB
P-Cymen-alpha-olHMDB
P-Cymene-8-olHMDB
P-CymenolHMDB
P-Cymenol-8HMDB
P-Mentha-1,3,5-trien-8-olHMDB
Para-cymen-8-olHMDB
Chemical FormulaC10H14O
Average Molecular Weight150.221
Monoisotopic Molecular Weight150.104465071
IUPAC Name2-(4-methylphenyl)propan-2-ol
Traditional Nameterpineol
CAS Registry Number1197-01-9
SMILES
CC1=CC=C(C=C1)C(C)(C)O
InChI Identifier
InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
InChI KeyXLPDVYGDNRIQFV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Toluene
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Point9 °CNot Available
Boiling Point64.00 °C. @ 0.60 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.251 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP2.53ALOGPS
logP2.42ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)14.63ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.97 m³·mol⁻¹ChemAxon
Polarizability17.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.54631661259
DarkChem[M-H]-132.9731661259
DeepCCS[M+H]+138.94630932474
DeepCCS[M-H]-136.31530932474
DeepCCS[M-2H]-172.11830932474
DeepCCS[M+Na]+147.08630932474
AllCCS[M+H]+128.932859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-133.032859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-136.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(4-Methylphenyl)-2-propanolCC1=CC=C(C=C1)C(C)(C)O1861.0Standard polar33892256
2-(4-Methylphenyl)-2-propanolCC1=CC=C(C=C1)C(C)(C)O1174.4Standard non polar33892256
2-(4-Methylphenyl)-2-propanolCC1=CC=C(C=C1)C(C)(C)O1194.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(4-Methylphenyl)-2-propanol,1TMS,isomer #1CC1=CC=C(C(C)(C)O[Si](C)(C)C)C=C11311.2Semi standard non polar33892256
2-(4-Methylphenyl)-2-propanol,1TBDMS,isomer #1CC1=CC=C(C(C)(C)O[Si](C)(C)C(C)(C)C)C=C11538.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-(4-Methylphenyl)-2-propanol EI-B (Non-derivatized)splash10-000f-9400000000-39274520f6ff7fa8357c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-(4-Methylphenyl)-2-propanol EI-B (Non-derivatized)splash10-000f-9400000000-39274520f6ff7fa8357c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methylphenyl)-2-propanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9700000000-8cbf0024711335cc16632017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methylphenyl)-2-propanol GC-MS (1 TMS) - 70eV, Positivesplash10-0ab9-9440000000-f6589fc4fd09e26d776c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methylphenyl)-2-propanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9500000000-863ade6892cd39be1b4b2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 10V, Positive-QTOFsplash10-0f89-0900000000-937e77426c166fe40aee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 20V, Positive-QTOFsplash10-0f8c-4900000000-b1b079adb1f9572fdd5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 40V, Positive-QTOFsplash10-0159-3900000000-a68f889ef6af726378852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 10V, Negative-QTOFsplash10-0002-0900000000-c942ea9fb6d138d0a68f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 20V, Negative-QTOFsplash10-0005-3900000000-bd5a6ccaae2fcd1e1c8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 40V, Negative-QTOFsplash10-0006-9400000000-814710db66cb1c06ff5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 10V, Negative-QTOFsplash10-0002-0900000000-e81c181482ab4d6142bb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 20V, Negative-QTOFsplash10-0002-1900000000-98cd36eedd83cbee513f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 40V, Negative-QTOFsplash10-00kf-9400000000-a85a2665c9c820df26542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 10V, Positive-QTOFsplash10-001l-9800000000-801751b6f809bd344af12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 20V, Positive-QTOFsplash10-0006-9200000000-598826e80344380324962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-2-propanol 40V, Positive-QTOFsplash10-00kf-9000000000-88ba1407b8f325ec7eec2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB000826
KNApSAcK IDC00030933
Chemspider ID13872
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14529
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004641
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .