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Showing metabocard for 2-Isopropylphenol (HMDB0032029)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:21 UTC
Update Date2023-02-21 17:21:30 UTC
HMDB IDHMDB0032029
Secondary Accession Numbers
  • HMDB32029
Metabolite Identification
Common Name2-Isopropylphenol
Description2-Isopropylphenol, also known as O-cumenol or O-hydroxycumene, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. 2-Isopropylphenol is a creosote, medicinal, and phenolic tasting compound. Based on a literature review a significant number of articles have been published on 2-Isopropylphenol.
Structure
Data?1677000090
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032029 (2-Isopropylphenol)


  Mrv1652304272018572D          

 10 10  0  0  0  0            999 V2000
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0032029 (2-Isopropylphenol)

HMDB0032029
     RDKit          3D
2-Isopropylphenol
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.8415   -0.9298    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -0.2454    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.7737   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.1654    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -1.3513   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -1.3135   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.1091   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    1.0795   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    1.0210    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.1834    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -0.9458    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -0.2882    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -1.9498    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -1.1842   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    0.8630   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    0.3935   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    1.7440   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -2.3359   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -2.2563   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -0.1175   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    2.0115   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    3.1225    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
M  END
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3D SDF for HMDB0032029 (2-Isopropylphenol)


  Mrv1652304272018572D          

 10 10  0  0  0  0            999 V2000
   -0.4125    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032029

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3

> <INCHI_KEY>
CRBJBYGJVIBWIY-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.633665200034542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.914689645

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.49918503250631

> <JCHEM_PKA_STRONGEST_BASIC>
-5.229942225711935

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.2297

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032029 (2-Isopropylphenol)

HMDB0032029
     RDKit          3D
2-Isopropylphenol
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.8415   -0.9298    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -0.2454    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.7737   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.1654    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -1.3513   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -1.3135   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.1091   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    1.0795   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    1.0210    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.1834    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -0.9458    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -0.2882    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -1.9498    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -1.1842   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    0.8630   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    0.3935   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    1.7440   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -2.3359   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -2.2563   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -0.1175   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    2.0115   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147    3.1225    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0032029 (2-Isopropylphenol)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    1    2    8                                                  
CONECT    8    5    7    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032029 (2-Isopropylphenol)

COMPND    HMDB0032029
HETATM    1  C1  UNL     1      -1.842  -0.930   1.284  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.293  -0.245   0.091  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.112   0.774  -0.655  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.160  -0.165   0.038  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.895  -1.351  -0.197  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.235  -1.314  -0.426  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.874  -0.109  -0.423  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.224   1.080  -0.204  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.853   1.021   0.029  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.148   2.183   0.268  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.036  -0.946   2.092  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.690  -0.288   1.664  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.196  -1.950   1.209  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.467  -1.184  -0.713  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.117   0.863  -0.144  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.393   0.393  -1.710  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.673   1.744  -0.857  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.407  -2.336  -0.235  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.779  -2.256  -0.621  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.964  -0.118  -0.623  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.764   2.011  -0.196  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.515   3.123   0.332  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5    5    9
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   22
END
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SMILES for HMDB0032029 (2-Isopropylphenol)

CC(C)C1=CC=CC=C1O
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INCHI for HMDB0032029 (2-Isopropylphenol)

InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-2-isopropylbenzeneChEBI
2-(1-Methylethyl)phenolChEBI
O-CumenolChEBI
O-HydroxycumeneChEBI
O-IsopropylphenolChEBI
Ortho-isopropylphenolMeSH
1-Hydroxy-3-isopropylbenzeneHMDB
2-(1-Methylethyl)-phenolHMDB
2-(1-Methylethyl)phenol, 9ciHMDB
2-(Propan-2-yl)phenolHMDB
FEMA 3461HMDB
Isopropyl-phenolHMDB
Isopropylphenol, orthoHMDB
O-Isopropyl-phenolHMDB
Prodox 131HMDB
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name2-(propan-2-yl)phenol
Traditional Name2-isopropylphenol
CAS Registry Number88-69-7
SMILES
CC(C)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
InChI KeyCRBJBYGJVIBWIY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point15 - 16 °CNot Available
Boiling Point212.00 to 214.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1146 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.88Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.09 g/LALOGPS
logP2.78ALOGPS
logP2.91ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)10.5ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.23 m³·mol⁻¹ChemAxon
Polarizability15.63 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]+128.25331661259
DarkChem[M-H]-125.86231661259
DeepCCS[M+H]+133.82230932474
DeepCCS[M-H]-131.57730932474
DeepCCS[M-2H]-167.90930932474
DeepCCS[M+Na]+142.77730932474
AllCCS[M+H]+126.532859911
AllCCS[M+H-H2O]+121.832859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-129.732859911
AllCCS[M+HCOO]-131.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.96 minutes32390414
Predicted by Siyang on May 30, 202215.2663 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.72 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid31.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1984.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid540.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid215.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid352.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid352.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid697.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid695.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)127.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1287.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid505.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1363.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid455.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid465.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate497.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA368.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water52.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-IsopropylphenolCC(C)C1=CC=CC=C1O2050.1Standard polar33892256
2-IsopropylphenolCC(C)C1=CC=CC=C1O1143.7Standard non polar33892256
2-IsopropylphenolCC(C)C1=CC=CC=C1O1199.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Isopropylphenol,1TMS,isomer #1CC(C)C1=CC=CC=C1O[Si](C)(C)C1237.4Semi standard non polar33892256
2-Isopropylphenol,1TBDMS,isomer #1CC(C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C1468.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Isopropylphenol EI-B (Non-derivatized)splash10-00dr-9700000000-0a3ec6f0b6db49b1bb8c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Isopropylphenol EI-B (Non-derivatized)splash10-00dr-9700000000-0a3ec6f0b6db49b1bb8c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-6900000000-65b25162f6cb1b887f172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-006x-8900000000-6f77c31ece141c6bd3232017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-4900000000-0ab562a07073aa1cb86a2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 10V, Positive-QTOFsplash10-000i-0900000000-f27e4c86fd02f3a4d9f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 20V, Positive-QTOFsplash10-000i-7900000000-b30b63f3decaee02aa552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 40V, Positive-QTOFsplash10-0uxu-9400000000-6296af1e3299f7217b192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 10V, Negative-QTOFsplash10-000i-0900000000-69d37dcc656ad26252a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 20V, Negative-QTOFsplash10-000i-0900000000-36ddf0e1e27114cf431a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 40V, Negative-QTOFsplash10-00ku-7900000000-512c84878dbff828e6bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 10V, Negative-QTOFsplash10-000i-0900000000-3d153ee27562ca42735c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 20V, Negative-QTOFsplash10-0019-0900000000-197285ccea74149669c92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 40V, Negative-QTOFsplash10-014l-9100000000-8b244056e4ef8843629a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 10V, Positive-QTOFsplash10-0002-9300000000-3a595b114a7498fb84702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 20V, Positive-QTOFsplash10-00ku-6900000000-4dd9eeb2be33c550227c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylphenol 40V, Positive-QTOFsplash10-00mo-9000000000-66881aa4860995f95bad2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • 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 IDFDB008729
KNApSAcK IDC00010968
Chemspider ID6677
KEGG Compound IDNot Available
BioCyc IDCPD-14150
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6943
PDB IDIP0
ChEBI ID38506
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036321
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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