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Showing metabocard for 2-Methylundecanal (HMDB0031734)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:06 UTC
Update Date2023-02-21 17:21:17 UTC
HMDB IDHMDB0031734
Secondary Accession Numbers
  • HMDB31734
Metabolite Identification
Common Name2-Methylundecanal
Description2-Methylundecanal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-Methylundecanal is an aldehydic, amber, and citrus tasting compound. Based on a literature review very few articles have been published on 2-Methylundecanal.
Structure
Data?1677000077
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031734 (2-Methylundecanal)


  Mrv0541 05061306062D          

 13 12  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031734 (2-Methylundecanal)

HMDB0031734
     RDKit          3D
2-Methylundecanal
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.0864    0.1116    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.5187    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -0.9858    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    0.2332   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -0.1378   -2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -0.7493   -2.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.2494   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.4355   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    0.4528   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    0.8493    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.3518    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    1.6251    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.5721    2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -0.5231    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630    0.1016    2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    1.1295    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.3910    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    0.2059    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.4279    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -1.6956   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    0.5878   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    1.0761   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -0.7849   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    0.7684   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -1.0210   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -1.6718   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.1789   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.5202   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -1.3791   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   -0.7131   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    1.3697   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -0.0297   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    1.4974    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.7108    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -0.0678    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -1.1790    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    2.2447    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
M  END
Download

3D SDF for HMDB0031734 (2-Methylundecanal)


  Mrv0541 05061306062D          

 13 12  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031734

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3

> <INCHI_KEY>
NFAVNWJJYQAGNB-UHFFFAOYSA-N

> <FORMULA>
C12H24O

> <MOLECULAR_WEIGHT>
184.3184

> <EXACT_MASS>
184.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.58081458132851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylundecanal

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.418109478666667

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.075060131740646

> <JCHEM_PKA_STRONGEST_BASIC>
-7.01427069452859

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
57.7277

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylundecanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031734 (2-Methylundecanal)

HMDB0031734
     RDKit          3D
2-Methylundecanal
 37 36  0  0  0  0  0  0  0  0999 V2000
   -4.0864    0.1116    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.5187    1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -0.9858    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    0.2332   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -0.1378   -2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -0.7493   -2.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.2494   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.4355   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    0.4528   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    0.8493    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.3518    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690    1.6251    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.5721    2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830   -0.5231    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630    0.1016    2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    1.1295    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.3910    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    0.2059    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -1.4279    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -1.6956   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    0.5878   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    1.0761   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -0.7849   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    0.7684   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -1.0210   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -1.6718   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.1789   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    0.5202   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -1.3791   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861   -0.7131   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    1.3697   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -0.0297   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    1.4974    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.7108    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -0.0678    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -1.1790    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    2.2447    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
M  END
Download

PDB for HMDB0031734 (2-Methylundecanal)

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     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.636  -3.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.636  -4.565   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.303  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   12                                                       
CONECT   11   12   13                                                       
CONECT   12    2   10   11                                                  
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0031734 (2-Methylundecanal)

COMPND    HMDB0031734
HETATM    1  C1  UNL     1      -4.086   0.112   1.417  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.725  -0.519   1.556  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.245  -0.986   0.175  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.184   0.233  -0.705  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.721  -0.138  -2.086  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.364  -0.749  -2.022  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.609   0.249  -1.417  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.956  -0.435  -1.385  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.013   0.453  -0.808  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.681   0.849   0.592  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.554  -0.352   1.502  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.869   1.625   1.111  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.172   1.572   2.279  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.683  -0.523   0.748  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.563   0.102   2.419  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.966   1.129   1.009  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.770  -1.391   2.223  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.978   0.206   1.932  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.244  -1.428   0.358  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.956  -1.696  -0.278  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.249   0.588  -0.823  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.633   1.076  -0.273  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.479  -0.785  -2.551  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.650   0.768  -2.727  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.067  -1.021  -3.055  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.296  -1.672  -1.428  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.680   1.179  -2.002  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.320   0.520  -0.390  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.827  -1.379  -0.830  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.286  -0.713  -2.415  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.080   1.370  -1.429  1.00  0.00           H  
HETATM   32  H19 UNL     1       4.008  -0.030  -0.817  1.00  0.00           H  
HETATM   33  H20 UNL     1       1.803   1.497   0.597  1.00  0.00           H  
HETATM   34  H21 UNL     1       1.510  -0.711   1.581  1.00  0.00           H  
HETATM   35  H22 UNL     1       2.877  -0.068   2.509  1.00  0.00           H  
HETATM   36  H23 UNL     1       3.140  -1.179   1.053  1.00  0.00           H  
HETATM   37  H24 UNL     1       4.475   2.245   0.449  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   12   33
CONECT   11   34   35   36
CONECT   12   13   13   37
END
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SMILES for HMDB0031734 (2-Methylundecanal)

CCCCCCCCCC(C)C=O
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INCHI for HMDB0031734 (2-Methylundecanal)

InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-MethylnonylacetaldehydeHMDB
Aldehyde mnaHMDB
FEMA 2749HMDB
Chemical FormulaC12H24O
Average Molecular Weight184.3184
Monoisotopic Molecular Weight184.18271539
IUPAC Name2-methylundecanal
Traditional Name2-methylundecanal
CAS Registry Number110-41-8
SMILES
CCCCCCCCCC(C)C=O
InChI Identifier
InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3
InChI KeyNFAVNWJJYQAGNB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point170.00 to 171.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility5.37 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.834 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP4.99ALOGPS
logP4.42ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity57.73 m³·mol⁻¹ChemAxon
Polarizability24.58 ųChemAxon
Number of Rings0ChemAxon
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]+146.17531661259
DarkChem[M-H]-145.9331661259
DeepCCS[M+H]+153.40630932474
DeepCCS[M-H]-149.6430932474
DeepCCS[M-2H]-187.33330932474
DeepCCS[M+Na]+162.80430932474
AllCCS[M+H]+150.732859911
AllCCS[M+H-H2O]+147.032859911
AllCCS[M+NH4]+154.232859911
AllCCS[M+Na]+155.232859911
AllCCS[M-H]-152.732859911
AllCCS[M+Na-2H]-154.332859911
AllCCS[M+HCOO]-156.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylundecanalCCCCCCCCCC(C)C=O1649.9Standard polar33892256
2-MethylundecanalCCCCCCCCCC(C)C=O1340.3Standard non polar33892256
2-MethylundecanalCCCCCCCCCC(C)C=O1345.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylundecanal,1TMS,isomer #1CCCCCCCCCC(C)=CO[Si](C)(C)C1547.8Semi standard non polar33892256
2-Methylundecanal,1TMS,isomer #1CCCCCCCCCC(C)=CO[Si](C)(C)C1502.1Standard non polar33892256
2-Methylundecanal,1TBDMS,isomer #1CCCCCCCCCC(C)=CO[Si](C)(C)C(C)(C)C1770.0Semi standard non polar33892256
2-Methylundecanal,1TBDMS,isomer #1CCCCCCCCCC(C)=CO[Si](C)(C)C(C)(C)C1682.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylundecanal EI-B (Non-derivatized)splash10-0a4i-9000000000-131946dcf67c5d7db3112017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylundecanal EI-B (Non-derivatized)splash10-0a4i-9000000000-131946dcf67c5d7db3112018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylundecanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4s-9300000000-1580ebcb24c9a0495aff2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylundecanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylundecanal 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-Methylundecanal 10V, Positive-QTOFsplash10-000i-1900000000-226301664bc4888bac142016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecanal 20V, Positive-QTOFsplash10-052r-8900000000-463423ee10fcfc10f5222016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecanal 40V, Positive-QTOFsplash10-052f-9100000000-81eab5bbdb34789fba0c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecanal 10V, Negative-QTOFsplash10-001i-0900000000-5375f169d4c14cfee8082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecanal 20V, Negative-QTOFsplash10-001i-1900000000-8d39a8e4a503b21209fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecanal 40V, Negative-QTOFsplash10-0a4i-9200000000-8e1c937e57f9b036e7592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecanal 10V, Negative-QTOFsplash10-001i-0900000000-5ef097cb66dd29fcb2d22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecanal 20V, Negative-QTOFsplash10-001i-0900000000-78654a2799150ee170462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecanal 40V, Negative-QTOFsplash10-0a4i-9300000000-8f61ddb70d3334554d062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecanal 10V, Positive-QTOFsplash10-0avr-9100000000-1cd4f0f151760116e44e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecanal 20V, Positive-QTOFsplash10-0a4i-9000000000-edd47c0e4a4cd67268f02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylundecanal 40V, Positive-QTOFsplash10-052f-9000000000-6d84ed0addcfc6b184882021-09-25Wishart 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 IDFDB008401
KNApSAcK IDNot Available
Chemspider ID54990
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylundecanal
METLIN IDNot Available
PubChem Compound61031
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1559501
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.. .