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Showing metabocard for 2-(4-methoxyphenyl)propan-2-ol (HMDB0062603)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:38:36 UTC
Update Date2023-02-21 17:31:02 UTC
HMDB IDHMDB0062603
Secondary Accession Numbers
  • HMDB62603
Metabolite Identification
Common Name2-(4-methoxyphenyl)propan-2-ol
Description2-(4-methoxyphenyl)propan-2-ol, also known as 4-Methoxy-alpha,alpha-dimethylbenzyl alcohol, is classified as a member of the Phenylpropanes. Phenylpropanes are organic compounds containing a phenylpropane moiety. 2-(4-methoxyphenyl)propan-2-ol is considered to be slightly soluble (in water) and relatively neutral
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062603 (2-(4-methoxyphenyl)propan-2-ol)


  Mrv1652303231705382D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062603 (2-(4-methoxyphenyl)propan-2-ol)

HMDB0062603
     RDKit          3D
2-(4-methoxyphenyl)propan-2-ol
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.3956    0.1742   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -0.7959   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.5293   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -1.6100    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -1.3906    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022   -0.1110   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    0.0549   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    1.4992   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -0.6102    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -0.6033   -1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    0.9457   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    0.7165   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.6592    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.3802   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    0.9861   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -2.6079    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -2.1805    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    1.5456   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    1.8819   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    2.0907    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.7047    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971   -0.1901    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -0.5733    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -0.8112   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    1.9537   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    1.5905   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0062603 (2-(4-methoxyphenyl)propan-2-ol)


  Mrv1652303231705382D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062603

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4-7,11H,1-3H3

> <INCHI_KEY>
BFXOWZOXTDBCHP-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.65387795779704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.7453764760000001

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.608007536374807

> <JCHEM_PKA_STRONGEST_BASIC>
-2.970257503589659

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.394099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methoxyphenyl)propan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0062603 (2-(4-methoxyphenyl)propan-2-ol)

HMDB0062603
     RDKit          3D
2-(4-methoxyphenyl)propan-2-ol
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.3956    0.1742   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -0.7959   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.5293   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -1.6100    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -1.3906    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022   -0.1110   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    0.0549   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    1.4992   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -0.6102    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -0.6033   -1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    0.9457   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    0.7165   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.6592    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.3802   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    0.9861   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -2.6079    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -2.1805    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    1.5456   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    1.8819   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    2.0907    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.7047    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971   -0.1901    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -0.5733    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -0.8112   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    1.9537   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    1.5905   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0062603 (2-(4-methoxyphenyl)propan-2-ol)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0062603 (2-(4-methoxyphenyl)propan-2-ol)

COMPND    HMDB0062603
HETATM    1  C1  UNL     1       4.396   0.174  -0.351  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.424  -0.796  -0.118  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.088  -0.529  -0.111  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.259  -1.610   0.127  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.106  -1.391   0.142  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.602  -0.111  -0.080  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.086   0.055  -0.077  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.484   1.499  -0.213  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.627  -0.610   1.144  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.519  -0.603  -1.261  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.236   0.946  -0.312  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.593   0.717  -0.322  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.770   0.659   0.572  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.266  -0.380  -0.822  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.049   0.986  -1.046  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.626  -2.608   0.306  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.817  -2.180   0.324  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.594   1.546  -0.342  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.058   1.882  -1.157  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.178   2.091   0.666  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.723  -1.705   0.899  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.597  -0.190   1.482  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.918  -0.573   1.990  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.462  -0.811  -1.114  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.159   1.954  -0.483  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.222   1.590  -0.508  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   11
CONECT    7    8    9   10
CONECT    8   18   19   20
CONECT    9   21   22   23
CONECT   10   24
CONECT   11   12   12   25
CONECT   12   26
END
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SMILES for HMDB0062603 (2-(4-methoxyphenyl)propan-2-ol)

COC1=CC=C(C=C1)C(C)(C)O
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INCHI for HMDB0062603 (2-(4-methoxyphenyl)propan-2-ol)

InChI=1S/C10H14O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4-7,11H,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Methoxy-alpha,alpha-dimethylbenzyl alcoholChEBI
4-Methoxy-a,a-dimethylbenzyl alcoholGenerator
4-Methoxy-α,α-dimethylbenzyl alcoholGenerator
Chemical FormulaC10H14O2
Average Molecular Weight166.22
Monoisotopic Molecular Weight166.099379691
IUPAC Name2-(4-methoxyphenyl)propan-2-ol
Traditional Name2-(4-methoxyphenyl)propan-2-ol
CAS Registry Number7428-99-1
SMILES
COC1=CC=C(C=C1)C(C)(C)O
InChI Identifier
InChI=1S/C10H14O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4-7,11H,1-3H3
InChI KeyBFXOWZOXTDBCHP-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
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Tertiary alcohol
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.79 g/lALOGPS
LogP2.19ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.19ALOGPS
logP1.75ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14.61ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.39 m³·mol⁻¹ChemAxon
Polarizability18.65 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
DarkChem[M+H]+138.34731661259
DarkChem[M-H]-137.46231661259
DeepCCS[M+H]+141.85930932474
DeepCCS[M-H]-139.2130932474
DeepCCS[M-2H]-174.89830932474
DeepCCS[M+Na]+150.42630932474
AllCCS[M+H]+134.832859911
AllCCS[M+H-H2O]+130.432859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-137.732859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(4-methoxyphenyl)propan-2-olCOC1=CC=C(C=C1)C(C)(C)O2225.4Standard polar33892256
2-(4-methoxyphenyl)propan-2-olCOC1=CC=C(C=C1)C(C)(C)O1300.7Standard non polar33892256
2-(4-methoxyphenyl)propan-2-olCOC1=CC=C(C=C1)C(C)(C)O1345.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(4-methoxyphenyl)propan-2-ol,1TMS,isomer #1COC1=CC=C(C(C)(C)O[Si](C)(C)C)C=C11453.9Semi standard non polar33892256
2-(4-methoxyphenyl)propan-2-ol,1TBDMS,isomer #1COC1=CC=C(C(C)(C)O[Si](C)(C)C(C)(C)C)C=C11701.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uec-4900000000-f7f519ec565d1591ccd72017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9640000000-04bb755b48e3527cc2792017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 10V, Positive-QTOFsplash10-00kb-0900000000-f6f9ced9ba94d27250f12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 20V, Positive-QTOFsplash10-0aos-0900000000-876a2425753d4fa488852017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 40V, Positive-QTOFsplash10-067i-2900000000-c4982427c2d7fa66a2f72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 10V, Negative-QTOFsplash10-014i-0900000000-dd379d635a0aea972a9a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 20V, Negative-QTOFsplash10-066r-0900000000-616c41fef954bdde2e912017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 40V, Negative-QTOFsplash10-0avi-3900000000-178315ab4e7affc0bf352017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 10V, Positive-QTOFsplash10-0002-0900000000-989c5c3f99a4c332eea22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 20V, Positive-QTOFsplash10-05mo-8900000000-b570cbfc9e46b32f624c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 40V, Positive-QTOFsplash10-0zfu-9200000000-4a74e777c4d6992f52222021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 10V, Negative-QTOFsplash10-014j-0900000000-aed6a36b1f4248a424c52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 20V, Negative-QTOFsplash10-014i-0900000000-5d555c247b2b368033192021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-methoxyphenyl)propan-2-ol 40V, Negative-QTOFsplash10-0ldi-8900000000-718d26434052f87411b92021-09-25Wishart 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 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound81930
PDB IDNot Available
ChEBI ID84225
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available