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Showing metabocard for (±)-2-Methyl-3-(2-methylphenyl)propanal (HMDB0040245)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:46:52 UTC
Update Date2023-02-21 17:28:01 UTC
HMDB IDHMDB0040245
Secondary Accession Numbers
  • HMDB40245
Metabolite Identification
Common Name(±)-2-Methyl-3-(2-methylphenyl)propanal
Description(±)-2-Methyl-3-(2-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-(2-methylphenyl)propanal.
Structure
Data?1677000481
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040245 ((±)-2-Methyl-3-(2-methylphenyl)propanal)


  Mrv0541 05061311422D          

 12 12  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
    0.7145   -0.4125    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
    0.7145    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
    0.0000    2.4750    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0040245 ((±)-2-Methyl-3-(2-methylphenyl)propanal)

HMDB0040245
     RDKit          3D
(±)-2-Methyl-3-(2-methylphenyl)propanal
 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.5933    2.3057    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    0.8381    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    0.1554    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -1.2240    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -1.9398    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.2257    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    0.1395    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    0.8474    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    0.0910   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -0.6989   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -0.6898    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -1.7696    1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    2.6418    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157    2.7019    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589    2.7044   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    0.6935    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -1.8107    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -3.0161    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.7549   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.7026   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    1.3842    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    0.8774   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -1.7600   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.2959   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.6774   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -0.2200    2.0660 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  7  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
M  END
Download

3D SDF for HMDB0040245 ((±)-2-Methyl-3-(2-methylphenyl)propanal)


  Mrv0541 05061311422D          

 12 12  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
    0.7145   -0.4125    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
    0.7145    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
    0.0000    2.4750    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040245

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1=CC=CC=C1C)C=O

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

> <INCHI_KEY>
PFTIYHYMOUKOHA-UHFFFAOYSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.2283

> <EXACT_MASS>
162.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.73389171273159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.953354185666667

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.795428137708981

> <JCHEM_PKA_STRONGEST_BASIC>
-7.021719434012432

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.65690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040245 ((±)-2-Methyl-3-(2-methylphenyl)propanal)

HMDB0040245
     RDKit          3D
(±)-2-Methyl-3-(2-methylphenyl)propanal
 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.5933    2.3057    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    0.8381    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    0.1554    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -1.2240    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -1.9398    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.2257    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    0.1395    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    0.8474    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    0.0910   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -0.6989   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -0.6898    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -1.7696    1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    2.6418    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157    2.7019    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589    2.7044   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    0.6935    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -1.8107    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -3.0161    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.7549   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.7026   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    1.3842    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423    0.8774   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -1.7600   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -0.2959   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.6774   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -0.2200    2.0660 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  7  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
M  END
Download

PDB for HMDB0040245 ((±)-2-Methyl-3-(2-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   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       1.334  -0.770   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   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    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   11                                                       
CONECT    7    9   11                                                       
CONECT    8    9   12                                                       
CONECT    9    1    7    8                                                  
CONECT   10    2    5   11                                                  
CONECT   11    6    7   10                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0040245 ((±)-2-Methyl-3-(2-methylphenyl)propanal)

COMPND    HMDB0040245
HETATM    1  C1  UNL     1      -1.593   2.306   0.249  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.565   0.838   0.184  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.785   0.155   0.219  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.825  -1.224   0.161  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.630  -1.940   0.067  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.441  -1.226   0.035  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.385   0.140   0.091  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.870   0.847   0.058  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.125   0.091  -0.123  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.248  -0.699  -1.381  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.462  -0.690   1.103  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.975  -1.770   1.138  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.179   2.642   1.234  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.616   2.702   0.089  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.959   2.704  -0.554  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.700   0.694   0.290  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.730  -1.811   0.183  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.633  -3.016   0.021  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.494  -1.755  -0.035  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.813   1.703  -0.675  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.967   1.384   1.051  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.942   0.877  -0.172  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.588  -1.760  -1.202  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.034  -0.296  -2.089  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.314  -0.677  -2.009  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.210  -0.220   2.066  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    7
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8
CONECT    8    9   20   21
CONECT    9   10   11   22
CONECT   10   23   24   25
CONECT   11   12   12   26
END
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SMILES for HMDB0040245 ((±)-2-Methyl-3-(2-methylphenyl)propanal)

CC(CC1=CC=CC=C1C)C=O
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INCHI for HMDB0040245 ((±)-2-Methyl-3-(2-methylphenyl)propanal)

InChI=1S/C11H14O/c1-9(8-12)7-11-6-4-3-5-10(11)2/h3-6,8-9H,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-(2-methylphenyl)propanal
Traditional Name2-methyl-3-(2-methylphenyl)propanal
CAS Registry NumberNot Available
SMILES
CC(CC1=CC=CC=C1C)C=O
InChI Identifier
InChI=1S/C11H14O/c1-9(8-12)7-11-6-4-3-5-10(11)2/h3-6,8-9H,7H2,1-2H3
InChI KeyPFTIYHYMOUKOHA-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
Biological roleIndustrial 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 Solubility0.063 g/LALOGPS
logP2.85ALOGPS
logP2.95ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.8ChemAxon
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
Polarizability18.73 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]+136.09631661259
DarkChem[M-H]-132.72431661259
DeepCCS[M+H]+137.72330932474
DeepCCS[M-H]-134.87230932474
DeepCCS[M-2H]-171.46930932474
DeepCCS[M+Na]+146.930932474
AllCCS[M+H]+133.632859911
AllCCS[M+H-H2O]+129.232859911
AllCCS[M+NH4]+137.832859911
AllCCS[M+Na]+139.032859911
AllCCS[M-H]-136.732859911
AllCCS[M+Na-2H]-137.832859911
AllCCS[M+HCOO]-139.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-2-Methyl-3-(2-methylphenyl)propanalCC(CC1=CC=CC=C1C)C=O1917.8Standard polar33892256
(??)-2-Methyl-3-(2-methylphenyl)propanalCC(CC1=CC=CC=C1C)C=O1274.2Standard non polar33892256
(??)-2-Methyl-3-(2-methylphenyl)propanalCC(CC1=CC=CC=C1C)C=O1289.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(±)-2-Methyl-3-(2-methylphenyl)propanal,1TMS,isomer #1CC(=CO[Si](C)(C)C)CC1=CC=CC=C1C1481.3Semi standard non polar33892256
(±)-2-Methyl-3-(2-methylphenyl)propanal,1TMS,isomer #1CC(=CO[Si](C)(C)C)CC1=CC=CC=C1C1432.1Standard non polar33892256
(±)-2-Methyl-3-(2-methylphenyl)propanal,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1C1713.8Semi standard non polar33892256
(±)-2-Methyl-3-(2-methylphenyl)propanal,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1C1645.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2900000000-d86a9456356e397966742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (±)-2-Methyl-3-(2-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-(2-methylphenyl)propanal 10V, Positive-QTOFsplash10-03di-0900000000-d02d581882a65e84e48b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal 20V, Positive-QTOFsplash10-08fr-6900000000-6228cb90054604118abc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal 40V, Positive-QTOFsplash10-052f-9500000000-45592e1f98758be8718e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal 10V, Negative-QTOFsplash10-03di-0900000000-83dc747c57ff0cf38b562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal 20V, Negative-QTOFsplash10-03di-0900000000-b677100c6bfe6b90db412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal 40V, Negative-QTOFsplash10-0a4l-9300000000-9153464410bc473285762017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal 10V, Positive-QTOFsplash10-052f-9800000000-ea958cf2b15b99994cae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal 20V, Positive-QTOFsplash10-0a4i-4900000000-f601c59e4b94ef2fa4802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal 40V, Positive-QTOFsplash10-054o-9600000000-323befdc5557db10a2732021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal 10V, Negative-QTOFsplash10-08fr-0900000000-0c67bb00cd947d3e6fec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal 20V, Negative-QTOFsplash10-0a59-1900000000-5329d9eb67be95eacb6b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-2-Methyl-3-(2-methylphenyl)propanal 40V, Negative-QTOFsplash10-0aou-3900000000-f1b1b458c86cde5f84242021-09-24Wishart 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 IDFDB019960
KNApSAcK IDNot Available
Chemspider ID84703
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93844
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.. .