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Showing metabocard for (E)-2-Butyl-2-octenal (HMDB0038972)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:19:04 UTC
Update Date2023-02-21 17:26:49 UTC
HMDB IDHMDB0038972
Secondary Accession Numbers
  • HMDB38972
Metabolite Identification
Common Name(E)-2-Butyl-2-octenal
Description(E)-2-Butyl-2-octenal 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. Based on a literature review very few articles have been published on (E)-2-Butyl-2-octenal.
Structure
Data?1677000409
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038972 ((E)-2-Butyl-2-octenal)


  Mrv0541 02241209332D          

 13 12  0  0  0  0            999 V2000
   -1.8033   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038972 ((E)-2-Butyl-2-octenal)

HMDB0038972
     RDKit          3D
(E)-2-Butyl-2-octenal
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.5703    1.5884    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978    0.2352    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.6141    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -0.1434    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -1.2049    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -0.8156    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -1.4401   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.6831   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -3.2648   -2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -0.8802   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.3815   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.9325   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    2.2042    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843    2.3063    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406    2.0886    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    1.6329    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131   -0.3285    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133    0.3178   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -0.8360    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775   -1.6143    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -0.0768   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    0.7852    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.3074    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -2.1859    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.1246    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -3.0973   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -1.6595   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -0.7519   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.1665   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.2131    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    1.1884   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    0.2181   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    1.9197    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    2.8669   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    2.7335    0.3823 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  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  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
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0038972 ((E)-2-Butyl-2-octenal)


  Mrv0541 02241209332D          

 13 12  0  0  0  0            999 V2000
   -1.8033   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038972

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C(\CCCC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-

> <INCHI_KEY>
LYGMPIZYNJGJKP-BENRWUELSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.65333863929381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-butyloct-2-enal

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.268497179333334

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.270110869253723

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
58.60359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-butyloct-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038972 ((E)-2-Butyl-2-octenal)

HMDB0038972
     RDKit          3D
(E)-2-Butyl-2-octenal
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.5703    1.5884    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978    0.2352    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.6141    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -0.1434    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -1.2049    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -0.8156    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -1.4401   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.6831   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -3.2648   -2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -0.8802   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.3815   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.9325   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    2.2042    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843    2.3063    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406    2.0886    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    1.6329    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131   -0.3285    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133    0.3178   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -0.8360    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775   -1.6143    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -0.0768   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    0.7852    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.3074    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -2.1859    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.1246    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -3.0973   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -1.6595   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -0.7519   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.1665   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.2131    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    1.1884   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    0.2181   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    1.9197    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    2.8669   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    2.7335    0.3823 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  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  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
  8 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

PDB for HMDB0038972 ((E)-2-Butyl-2-octenal)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.366  -2.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.564  -1.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.564  -0.449   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.216   0.300   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.019  -0.298   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.673   0.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.674  -0.449   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.674  -1.945   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.021  -2.693   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.021   0.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.021   1.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.217   2.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.564   1.945   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0038972 ((E)-2-Butyl-2-octenal)

COMPND    HMDB0038972
HETATM    1  C1  UNL     1      -4.570   1.588   0.963  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.498   0.235   0.413  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.324  -0.614   0.675  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.992  -0.143   0.225  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.946  -1.205   0.617  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.399  -0.816   0.207  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.203  -1.440  -0.615  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.758  -2.683  -1.230  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.546  -3.265  -2.014  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.546  -0.880  -0.901  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.816   0.381  -0.166  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.199   0.933  -0.496  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.401   2.204   0.281  1.00  0.00           C  
HETATM   14  H1  UNL     1      -5.084   2.306   0.260  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.641   2.089   1.242  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.211   1.633   1.890  1.00  0.00           H  
HETATM   17  H4  UNL     1      -5.413  -0.329   0.707  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.613   0.318  -0.713  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.265  -0.836   1.765  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.478  -1.614   0.208  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.931  -0.077  -0.883  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.627   0.785   0.633  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.927  -1.307   1.743  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.279  -2.186   0.264  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.773   0.125   0.648  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.189  -3.097  -1.039  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.320  -1.659  -0.636  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.687  -0.752  -2.013  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.093   1.167  -0.445  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.721   0.213   0.932  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.163   1.188  -1.588  1.00  0.00           H  
HETATM   32  H19 UNL     1       4.982   0.218  -0.243  1.00  0.00           H  
HETATM   33  H20 UNL     1       4.825   1.920   1.278  1.00  0.00           H  
HETATM   34  H21 UNL     1       5.112   2.867  -0.228  1.00  0.00           H  
HETATM   35  H22 UNL     1       3.440   2.733   0.382  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    7   25
CONECT    7    8   10
CONECT    8    9    9   26
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   33   34   35
END
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SMILES for HMDB0038972 ((E)-2-Butyl-2-octenal)

CCCCC\C=C(\CCCC)C=O
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INCHI for HMDB0038972 ((E)-2-Butyl-2-octenal)

InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Butyl-2-octenalMeSH, HMDB
Chemical FormulaC12H22O
Average Molecular Weight182.3025
Monoisotopic Molecular Weight182.167065326
IUPAC Name(2Z)-2-butyloct-2-enal
Traditional Name(2Z)-2-butyloct-2-enal
CAS Registry Number64935-38-2
SMILES
CCCCC\C=C(\CCCC)C=O
InChI Identifier
InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-
InChI KeyLYGMPIZYNJGJKP-BENRWUELSA-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
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point262.00 to 263.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility6.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.756 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP4.65ALOGPS
logP4.27ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity58.6 m³·mol⁻¹ChemAxon
Polarizability23.65 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]+149.06131661259
DarkChem[M-H]-148.03231661259
DeepCCS[M+H]+150.96930932474
DeepCCS[M-H]-147.00330932474
DeepCCS[M-2H]-184.67230932474
DeepCCS[M+Na]+160.29630932474
AllCCS[M+H]+149.632859911
AllCCS[M+H-H2O]+145.832859911
AllCCS[M+NH4]+153.132859911
AllCCS[M+Na]+154.132859911
AllCCS[M-H]-151.332859911
AllCCS[M+Na-2H]-152.932859911
AllCCS[M+HCOO]-154.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-2-Butyl-2-octenalCCCCC\C=C(\CCCC)C=O1655.0Standard polar33892256
(E)-2-Butyl-2-octenalCCCCC\C=C(\CCCC)C=O1361.9Standard non polar33892256
(E)-2-Butyl-2-octenalCCCCC\C=C(\CCCC)C=O1384.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Butyl-2-octenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-5900000000-59ca1fd57b20d7f9bcae2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Butyl-2-octenal 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 - (E)-2-Butyl-2-octenal 10V, Positive-QTOFsplash10-001i-2900000000-0ae38ada7055f2ad92352016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Butyl-2-octenal 20V, Positive-QTOFsplash10-001i-9700000000-d30a571aeb45b4e3975c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Butyl-2-octenal 40V, Positive-QTOFsplash10-052f-9200000000-29202a34ea47c73ff1cd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Butyl-2-octenal 10V, Negative-QTOFsplash10-001i-0900000000-81a68aa6ebd263a00d582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Butyl-2-octenal 20V, Negative-QTOFsplash10-001i-1900000000-58fc49938ab25b3d2d8a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Butyl-2-octenal 40V, Negative-QTOFsplash10-001j-8900000000-84b549f2d49fd1eb0f2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Butyl-2-octenal 10V, Negative-QTOFsplash10-0f8a-0900000000-9ead19df828d18d498d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Butyl-2-octenal 20V, Negative-QTOFsplash10-0f7k-2900000000-f28c32bdd9d98251bc942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Butyl-2-octenal 40V, Negative-QTOFsplash10-008a-9300000000-0de71fdcbcbe24fddb032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Butyl-2-octenal 10V, Positive-QTOFsplash10-001i-9400000000-d6310d73bc271ae3230d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Butyl-2-octenal 20V, Positive-QTOFsplash10-0a5c-9000000000-7b4293dd7580a871feaf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Butyl-2-octenal 40V, Positive-QTOFsplash10-053u-9000000000-f7b327c8e7ca080bf1052021-09-22Wishart 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 IDFDB021773
KNApSAcK IDC00052624
Chemspider ID4515178
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362697
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1123051
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.. .