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Showing metabocard for 2-Hexylidenecyclopentanone (HMDB0031728)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:04 UTC
Update Date2023-02-21 17:21:15 UTC
HMDB IDHMDB0031728
Secondary Accession Numbers
  • HMDB31728
Metabolite Identification
Common Name2-Hexylidenecyclopentanone
Description2-Hexylidenecyclopentanone, also known as fema 2573, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review very few articles have been published on 2-Hexylidenecyclopentanone.
Structure
Data?1677000075
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031728 (2-Hexylidenecyclopentanone)


  Mrv0541 05061306062D          

 12 12  0  0  0  0            999 V2000
    2.3156    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
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3D MOL for HMDB0031728 (2-Hexylidenecyclopentanone)

HMDB0031728
     RDKit          3D
2-Hexylidenecyclopentanone
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4124    0.6226    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -0.2478    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.6165    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.6245   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    0.1972   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -0.6712   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.3208    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -1.0971    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -0.3310    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.6148   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.9352   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    2.0332   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    0.7468    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    0.1674   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    1.6282   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    0.3539    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.1201    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.1677   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.2563    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.2983    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    1.1805   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    0.9832   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.5023   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -1.6312    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -1.1177    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.1399    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    0.1958    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -1.0048    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.5582   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    0.0849   -1.3874 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END
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3D SDF for HMDB0031728 (2-Hexylidenecyclopentanone)


  Mrv0541 05061306062D          

 12 12  0  0  0  0            999 V2000
    2.3156    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031728

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C1\CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h7H,2-6,8-9H2,1H3/b10-7-

> <INCHI_KEY>
WZPGQHVPSKTELT-YFHOEESVSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.26

> <EXACT_MASS>
166.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.58482749139791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-hexylidenecyclopentan-1-one

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.659842903666666

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.716517483642035

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
52.1018

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-hexylidenecyclopentan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031728 (2-Hexylidenecyclopentanone)

HMDB0031728
     RDKit          3D
2-Hexylidenecyclopentanone
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4124    0.6226    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -0.2478    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.6165    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.6245   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    0.1972   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -0.6712   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.3208    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -1.0971    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -0.3310    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.6148   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.9352   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    2.0332   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    0.7468    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    0.1674   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    1.6282   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    0.3539    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.1201    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.1677   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.2563    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    1.2983    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    1.1805   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060    0.9832   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.5023   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -1.6312    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -1.1177    1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.1399    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    0.1958    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -1.0048    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.5582   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    0.0849   -1.3874 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END
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PDB for HMDB0031728 (2-Hexylidenecyclopentanone)

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       4.322   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.656   4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.323   4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.657   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.762   2.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.991   4.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.731   4.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.992   1.586   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.324   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.486   1.906   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.341   0.875   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    7    8   11                                                  
CONECT   11    9   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0031728 (2-Hexylidenecyclopentanone)

COMPND    HMDB0031728
HETATM    1  C1  UNL     1      -4.412   0.623   0.027  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.536  -0.248   0.905  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.281  -0.617   0.129  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.516   0.624  -0.265  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.285   0.197  -1.029  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.599  -0.671  -0.222  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.828  -0.321   0.079  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.833  -1.097   0.885  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.112  -0.331   0.708  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.939   0.615  -0.444  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.469   0.935  -0.316  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.893   2.033  -0.502  1.00  0.00           O  
HETATM   13  H1  UNL     1      -5.389   0.747   0.561  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.544   0.167  -0.981  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.925   1.628  -0.054  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.203   0.354   1.776  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.095  -1.120   1.235  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.546  -1.168  -0.775  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.661  -1.256   0.794  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.308   1.298   0.569  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.164   1.180  -0.990  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.206   0.983  -1.597  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.685  -0.502  -1.838  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.235  -1.631   0.139  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.506  -1.118   1.956  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.908  -2.140   0.557  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.413   0.196   1.637  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.969  -1.005   0.458  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.507   1.558  -0.336  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.133   0.085  -1.387  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    7   24
CONECT    7    8   11
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   12
END
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SMILES for HMDB0031728 (2-Hexylidenecyclopentanone)

CCCCC\C=C1\CCCC1=O
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INCHI for HMDB0031728 (2-Hexylidenecyclopentanone)

InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h7H,2-6,8-9H2,1H3/b10-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Pentylidene-cyclopentanoneHMDB
2-Pentylidenecyclopentan-1-oneHMDB
FEMA 2573HMDB
Pentylidene-2-cyclopentanoneHMDB
Chemical FormulaC11H18O
Average Molecular Weight166.26
Monoisotopic Molecular Weight166.135765198
IUPAC Name(2Z)-2-hexylidenecyclopentan-1-one
Traditional Name(2Z)-2-hexylidenecyclopentan-1-one
CAS Registry Number17373-89-6
SMILES
CCCCC\C=C1\CCCC1=O
InChI Identifier
InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h7H,2-6,8-9H2,1H3/b10-7-
InChI KeyWZPGQHVPSKTELT-YFHOEESVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point257.00 to 258.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility43.35 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.996 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP3.56ALOGPS
logP3.66ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.1 m³·mol⁻¹ChemAxon
Polarizability20.58 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
DeepCCS[M+H]+142.41430932474
DeepCCS[M-H]-138.72330932474
DeepCCS[M-2H]-176.34130932474
DeepCCS[M+Na]+151.6430932474
AllCCS[M+H]+140.132859911
AllCCS[M+H-H2O]+135.932859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-144.832859911
AllCCS[M+Na-2H]-146.132859911
AllCCS[M+HCOO]-147.532859911

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. Predicted by Afia on May 17, 2022.7.52 minutes32390414
Predicted by Siyang on May 30, 202217.641 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.84 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2273.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid585.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid225.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid382.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid385.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid720.7 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 Acid696.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)102.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1611.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid471.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1457.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid509.3 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 carbonate499.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA565.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water23.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HexylidenecyclopentanoneCCCCC\C=C1\CCCC1=O1845.9Standard polar33892256
2-HexylidenecyclopentanoneCCCCC\C=C1\CCCC1=O1425.6Standard non polar33892256
2-HexylidenecyclopentanoneCCCCC\C=C1\CCCC1=O1435.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hexylidenecyclopentanone,1TMS,isomer #1CCCCC/C=C1/CCC=C1O[Si](C)(C)C1587.4Semi standard non polar33892256
2-Hexylidenecyclopentanone,1TMS,isomer #1CCCCC/C=C1/CCC=C1O[Si](C)(C)C1517.5Standard non polar33892256
2-Hexylidenecyclopentanone,1TBDMS,isomer #1CCCCC/C=C1/CCC=C1O[Si](C)(C)C(C)(C)C1822.9Semi standard non polar33892256
2-Hexylidenecyclopentanone,1TBDMS,isomer #1CCCCC/C=C1/CCC=C1O[Si](C)(C)C(C)(C)C1668.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexylidenecyclopentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9800000000-c097017655e7c642222d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexylidenecyclopentanone 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-Hexylidenecyclopentanone 10V, Positive-QTOFsplash10-014i-3900000000-2dd03c2ce38e087771b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 20V, Positive-QTOFsplash10-00ls-9500000000-b38cfb72ec1d624910a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 40V, Positive-QTOFsplash10-052f-9100000000-21fb28e954e53952c1c02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 10V, Negative-QTOFsplash10-014i-0900000000-8edd62aa145d53052a842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 20V, Negative-QTOFsplash10-014i-0900000000-fbb3d773194fffdf0b742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 40V, Negative-QTOFsplash10-0016-9600000000-4e50ff72b64c93d2e3292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 10V, Positive-QTOFsplash10-00l7-9400000000-bf72af85d7ff75176e5b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 20V, Positive-QTOFsplash10-0005-9100000000-d70e428b37c615b756cc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 40V, Positive-QTOFsplash10-05ox-9000000000-32c5f5a29314b3abc4452021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 10V, Negative-QTOFsplash10-014i-0900000000-05af9fd30de6fd63473b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 20V, Negative-QTOFsplash10-014i-2900000000-21624f85879a678796752021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexylidenecyclopentanone 40V, Negative-QTOFsplash10-0006-9300000000-8d93689e7047c6bf12d52021-09-25Wishart 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 IDFDB008391
KNApSAcK IDNot Available
Chemspider ID21258145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6153869
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007801
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.. .