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Showing metabocard for (±)-2-Methyl-3-(4-methylphenyl)propanal (HMDB0031856)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:59 UTC
Update Date2023-02-21 17:21:23 UTC
HMDB IDHMDB0031856
Secondary Accession Numbers
  • HMDB31856
Metabolite Identification
Common Name(±)-2-Methyl-3-(4-methylphenyl)propanal
Description(±)-2-Methyl-3-(4-methylphenyl)propanal belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on (±)-2-Methyl-3-(4-methylphenyl)propanal.
Structure
Data?1677000083
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)


  Mrv0541 05061306102D          

 12 12  0  0  0  0            999 V2000
    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
    1.4289    0.0000    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
    1.4289    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    2.4750    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

HMDB0031856
     RDKit          3D
(±)-2-Methyl-3-(4-methylphenyl)propanal
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.1835    0.3947   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    0.1710   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -0.7241   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -0.9161   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.2517    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -0.5456    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    0.3208   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850   -0.0657    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    0.0771   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695   -0.8226   -2.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    0.6390    1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.8501    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    0.9803   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.9101    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -0.5758   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.2447   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -1.6426   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -0.3736    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -1.6118    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.3841    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -0.8797   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -0.3196    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    0.8150    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    0.7175   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.1590    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    1.5547    1.5855 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
  7  8  1  0
  7  9  1  0
  9 10  2  0
  5 11  1  0
 11 12  2  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 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
 12 26  1  0
M  END
Download

3D SDF for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)


  Mrv0541 05061306102D          

 12 12  0  0  0  0            999 V2000
    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
    1.4289    0.0000    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
    1.4289    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    2.4750    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031856

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3

> <INCHI_KEY>
SGVBCLGVIOFAFT-UHFFFAOYSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.2283

> <EXACT_MASS>
162.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.902552636958642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-(4-methylphenyl)propanal

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.953354185666667

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.838356231517931

> <JCHEM_PKA_STRONGEST_BASIC>
-7.021715808891787

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.65690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(4-methylphenyl)propanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

HMDB0031856
     RDKit          3D
(±)-2-Methyl-3-(4-methylphenyl)propanal
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.1835    0.3947   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    0.1710   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -0.7241   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -0.9161   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.2517    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -0.5456    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    0.3208   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850   -0.0657    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    0.0771   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695   -0.8226   -2.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    0.6390    1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.8501    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    0.9803   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.9101    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -0.5758   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.2447   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -1.6426   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -0.3736    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -1.6118    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.3841    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -0.8797   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -0.3196    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    0.8150    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    0.7175   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.1590    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    1.5547    1.5855 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
  7  8  1  0
  7  9  1  0
  9 10  2  0
  5 11  1  0
 11 12  2  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 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
 12 26  1  0
M  END
Download

PDB for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7   10   11                                                       
CONECT    8   10   12                                                       
CONECT    9    1    3    4                                                  
CONECT   10    2    7    8                                                  
CONECT   11    5    6    7                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

COMPND    HMDB0031856
HETATM    1  C1  UNL     1       4.184   0.395  -0.352  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.739   0.171  -0.043  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.987  -0.724  -0.784  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.661  -0.916  -0.485  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.014  -0.252   0.539  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.398  -0.546   0.754  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.350   0.321  -0.010  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.785  -0.066   0.283  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.116   0.077  -1.468  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.670  -0.823  -2.084  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.771   0.639   1.273  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.112   0.850   0.990  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.321   0.980  -1.269  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.643   0.910   0.527  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.695  -0.576  -0.474  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.479  -1.245  -1.580  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.127  -1.643  -1.116  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.611  -0.374   1.849  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.592  -1.612   0.543  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.249   1.384   0.172  1.00  0.00           H  
HETATM   21  H9  UNL     1      -4.134  -0.880  -0.379  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.878  -0.320   1.356  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.448   0.815   0.089  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.436   0.718  -1.990  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.262   1.159   2.075  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.672   1.555   1.585  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   11
CONECT    6    7   18   19
CONECT    7    8    9   20
CONECT    8   21   22   23
CONECT    9   10   10   24
CONECT   11   12   12   25
CONECT   12   26
END
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SMILES for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

CC(CC1=CC=C(C)C=C1)C=O
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INCHI for HMDB0031856 ((±)-2-Methyl-3-(4-methylphenyl)propanal)

InChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name2-methyl-3-(4-methylphenyl)propanal
Traditional Name2-methyl-3-(4-methylphenyl)propanal
CAS Registry NumberNot Available
SMILES
CC(CC1=CC=C(C)C=C1)C=O
InChI Identifier
InChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3
InChI KeySGVBCLGVIOFAFT-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
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.045 g/LALOGPS
logP2.86ALOGPS
logP2.95ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)15.84ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.66 m³·mol⁻¹ChemAxon
Polarizability18.9 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]+137.16931661259
DarkChem[M-H]-135.06531661259
DeepCCS[M+H]+139.75630932474
DeepCCS[M-H]-136.4930932474
DeepCCS[M-2H]-173.43230932474
DeepCCS[M+Na]+148.9730932474
AllCCS[M+H]+133.732859911
AllCCS[M+H-H2O]+129.232859911
AllCCS[M+NH4]+137.832859911
AllCCS[M+Na]+139.032859911
AllCCS[M-H]-137.432859911
AllCCS[M+Na-2H]-138.532859911
AllCCS[M+HCOO]-139.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-2-Methyl-3-(4-methylphenyl)propanalCC(CC1=CC=C(C)C=C1)C=O1924.8Standard polar33892256
(??)-2-Methyl-3-(4-methylphenyl)propanalCC(CC1=CC=C(C)C=C1)C=O1263.3Standard non polar33892256
(??)-2-Methyl-3-(4-methylphenyl)propanalCC(CC1=CC=C(C)C=C1)C=O1295.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(±)-2-Methyl-3-(4-methylphenyl)propanal,1TMS,isomer #1CC(=CO[Si](C)(C)C)CC1=CC=C(C)C=C11509.4Semi standard non polar33892256
(±)-2-Methyl-3-(4-methylphenyl)propanal,1TMS,isomer #1CC(=CO[Si](C)(C)C)CC1=CC=C(C)C=C11445.7Standard non polar33892256
(±)-2-Methyl-3-(4-methylphenyl)propanal,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)CC1=CC=C(C)C=C11749.5Semi standard non polar33892256
(±)-2-Methyl-3-(4-methylphenyl)propanal,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)CC1=CC=C(C)C=C11655.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-a0368824ee1e0bb7a8f62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 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-Methyl-3-(4-methylphenyl)propanal 10V, Positive-QTOFsplash10-03di-0900000000-64f67d8ec3a000c2b2252016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 20V, Positive-QTOFsplash10-08fr-4900000000-3862d3f9002ac9f3aaac2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 40V, Positive-QTOFsplash10-0a4i-9800000000-39119414ec0ffcf1b8802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 10V, Negative-QTOFsplash10-03di-0900000000-06167af5957f768d68922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 20V, Negative-QTOFsplash10-03di-0900000000-0983368de5e99250b5c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 40V, Negative-QTOFsplash10-0a4l-9300000000-0072495faee17974e45b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 10V, Negative-QTOFsplash10-03di-0900000000-3bac61ebbddfe9952ceb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 20V, Negative-QTOFsplash10-001i-0900000000-497758934625aeb341ce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 40V, Negative-QTOFsplash10-0a4l-9800000000-6be1ead402665bedec272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 10V, Positive-QTOFsplash10-0a4i-0900000000-c8e5c9bd0da52361cdb72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 20V, Positive-QTOFsplash10-0a4i-6900000000-6d964038fe29fc6397282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(4-methylphenyl)propanal 40V, Positive-QTOFsplash10-054o-9600000000-7c8def649e5ed4aa8a362021-09-23Wishart 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+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 IDFDB008540
KNApSAcK IDNot Available
Chemspider ID86287
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95594
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .