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Showing metabocard for 2,3,6-Trimethylbenzaldehyde (HMDB0032014)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:13 UTC
Update Date2023-02-21 17:21:27 UTC
HMDB IDHMDB0032014
Secondary Accession Numbers
  • HMDB32014
Metabolite Identification
Common Name2,3,6-Trimethylbenzaldehyde
Description2,3,6-Trimethylbenzaldehyde, also known as isoxylaldehyde, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Based on a literature review a significant number of articles have been published on 2,3,6-Trimethylbenzaldehyde.
Structure
Data?1677000087
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032014 (2,3,6-Trimethylbenzaldehyde)


  Mrv0541 05061306182D          

 11 11  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
   -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
    1.4289    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   -0.4125    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
    0.0000    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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
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3D MOL for HMDB0032014 (2,3,6-Trimethylbenzaldehyde)

HMDB0032014
     RDKit          3D
2,3,6-Trimethylbenzaldehyde
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.2851   -1.7815   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -1.1456   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -1.9150    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -1.3443    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    0.0238    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    0.6392    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    0.7877    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    2.2394    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    3.0166   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.2235   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    1.0684   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -1.5188    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.4148   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -2.8741   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.9960    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.9682    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    1.2078   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.3830    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.1593    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    2.7100    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    1.6335   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    0.4488   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    1.7358    0.6102 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0032014 (2,3,6-Trimethylbenzaldehyde)


  Mrv0541 05061306182D          

 11 11  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
   -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
    1.4289    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   -0.4125    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
    0.0000    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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032014

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3

> <INCHI_KEY>
NHMDCMLCZRILTI-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.0716836944124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,6-trimethylbenzaldehyde

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.226012328666667

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.127161184033351

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.765600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,6-trimethylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032014 (2,3,6-Trimethylbenzaldehyde)

HMDB0032014
     RDKit          3D
2,3,6-Trimethylbenzaldehyde
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.2851   -1.7815   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -1.1456   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -1.9150    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -1.3443    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    0.0238    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    0.6392    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    0.7877    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    2.2394    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    3.0166   -0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.2235   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    1.0684   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -1.5188    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -1.4148   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -2.8741   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.9960    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -1.9682    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    1.2078   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.3830    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.1593    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    2.7100    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    1.6335   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    0.4488   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    1.7358    0.6102 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0032014 (2,3,6-Trimethylbenzaldehyde)

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      -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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   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  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    7                                                       
CONECT    5    4    8                                                       
CONECT    6   10   11                                                       
CONECT    7    1    4    9                                                  
CONECT    8    2    5   10                                                  
CONECT    9    3    7   10                                                  
CONECT   10    6    8    9                                                  
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032014 (2,3,6-Trimethylbenzaldehyde)

COMPND    HMDB0032014
HETATM    1  C1  UNL     1      -2.285  -1.782  -0.234  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.942  -1.146  -0.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.190  -1.915   0.088  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.439  -1.344   0.231  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.613   0.024   0.211  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.963   0.639   0.366  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.477   0.788   0.042  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.623   2.239   0.016  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.355   3.017  -0.133  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.781   0.223  -0.102  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.977   1.068  -0.281  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.965  -1.519   0.609  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.748  -1.415  -1.172  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.170  -2.874  -0.352  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.050  -2.996   0.103  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.322  -1.968   0.364  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.262   1.208  -0.554  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.955   1.383   1.186  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.690  -0.159   0.534  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.587   2.710   0.126  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.892   1.633  -1.220  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.892   0.449  -0.356  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.161   1.736   0.610  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   10
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6    7
CONECT    6   17   18   19
CONECT    7    8   10   10
CONECT    8    9    9   20
CONECT   10   11
CONECT   11   21   22   23
END
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SMILES for HMDB0032014 (2,3,6-Trimethylbenzaldehyde)

CC1=C(C)C(C=O)=C(C)C=C1
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INCHI for HMDB0032014 (2,3,6-Trimethylbenzaldehyde)

InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,6-TrimethylbenzadehydeHMDB
2,5-Dimethyl-benzaldehydeHMDB
2,5-DimethylbenzaldehydeHMDB
IsoxylaldehydeHMDB
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name2,3,6-trimethylbenzaldehyde
Traditional Name2,3,6-trimethylbenzaldehyde
CAS Registry Number34341-29-2
SMILES
CC1=C(C)C(C=O)=C(C)C=C1
InChI Identifier
InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3
InChI KeyNHMDCMLCZRILTI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point243.47 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility106 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.375 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.58ALOGPS
logP3.23ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.77 m³·mol⁻¹ChemAxon
Polarizability17.07 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]+130.73831661259
DarkChem[M-H]-129.33231661259
DeepCCS[M+H]+137.71130932474
DeepCCS[M-H]-134.69330932474
DeepCCS[M-2H]-171.56730932474
DeepCCS[M+Na]+147.10530932474
AllCCS[M+H]+127.532859911
AllCCS[M+H-H2O]+122.932859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-128.432859911
AllCCS[M+Na-2H]-129.832859911
AllCCS[M+HCOO]-131.232859911

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. 5.83 minutes32390414
Predicted by Siyang on May 30, 202216.2456 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.11 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1752.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid579.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid215.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid385.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid225.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid675.4 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 Acid754.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)141.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1399.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid511.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1475.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid448.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid437.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate494.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA418.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water47.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3,6-TrimethylbenzaldehydeCC1=C(C)C(C=O)=C(C)C=C11990.3Standard polar33892256
2,3,6-TrimethylbenzaldehydeCC1=C(C)C(C=O)=C(C)C=C11270.6Standard non polar33892256
2,3,6-TrimethylbenzaldehydeCC1=C(C)C(C=O)=C(C)C=C11371.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,6-Trimethylbenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-2900000000-2f762babd42299fb4a362017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,6-Trimethylbenzaldehyde 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 - 2,3,6-Trimethylbenzaldehyde 10V, Positive-QTOFsplash10-0002-0900000000-9d83c38fe2906686eef42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,6-Trimethylbenzaldehyde 20V, Positive-QTOFsplash10-0002-1900000000-5c02a7f71bcc703aa6d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,6-Trimethylbenzaldehyde 40V, Positive-QTOFsplash10-0ufr-9400000000-1050c6aa6563434f76942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,6-Trimethylbenzaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-347b410bcb90080446a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,6-Trimethylbenzaldehyde 20V, Negative-QTOFsplash10-0002-0900000000-93e6c6c8dcbcb7192bb52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,6-Trimethylbenzaldehyde 40V, Negative-QTOFsplash10-001j-3900000000-26484af59a1d945025622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,6-Trimethylbenzaldehyde 10V, Positive-QTOFsplash10-0532-0900000000-34e9000c79401d2a0c5d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,6-Trimethylbenzaldehyde 20V, Positive-QTOFsplash10-003s-2900000000-26e5f687099c5e1ef0d32021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,6-Trimethylbenzaldehyde 40V, Positive-QTOFsplash10-0pxr-4900000000-e529e8e335a712e43c872021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,6-Trimethylbenzaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-e7d6f7bdc2df0cb9bf4c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,6-Trimethylbenzaldehyde 20V, Negative-QTOFsplash10-014i-0900000000-38eec18536d2edae436a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,6-Trimethylbenzaldehyde 40V, Negative-QTOFsplash10-014i-0900000000-a23c561e7661e6ebb6312021-09-25Wishart 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+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 IDFDB008712
KNApSAcK IDC00058092
Chemspider ID8411502
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10236014
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1559051
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.. .