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Showing metabocard for 4-Hydroxy-2,6-dimethyl-7-octen-3-one (HMDB0032119)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:58 UTC
Update Date2022-03-07 02:53:14 UTC
HMDB IDHMDB0032119
Secondary Accession Numbers
  • HMDB32119
Metabolite Identification
Common Name4-Hydroxy-2,6-dimethyl-7-octen-3-one
Description4-Hydroxy-2,6-dimethyl-7-octen-3-one belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Based on a literature review very few articles have been published on 4-Hydroxy-2,6-dimethyl-7-octen-3-one.
Structure
Data?1563862222
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032119 (4-Hydroxy-2,6-dimethyl-7-octen-3-one)


  Mrv0541 05061306222D          

 12 11  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032119 (4-Hydroxy-2,6-dimethyl-7-octen-3-one)

HMDB0032119
     RDKit          3D
4-Hydroxy-2,6-dimethyl-7-octen-3-one
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.9619   -1.2309    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -1.2317   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -0.3886   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    0.4737   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    0.5743   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.0644    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.2102    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.8625    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -1.9005   -0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.5850   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -0.4063    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    0.6553   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.5788    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843   -1.9434    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -1.9840   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -1.0089   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.3467   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.8204   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -0.1234   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    1.3016   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    1.2276    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -0.3864    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268    1.6677    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.4124   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.1593    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -1.3516    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546    0.3962    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.6379   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.5803   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    0.5670   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0032119 (4-Hydroxy-2,6-dimethyl-7-octen-3-one)


  Mrv0541 05061306222D          

 12 11  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032119

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-5-8(4)6-9(11)10(12)7(2)3/h5,7-9,11H,1,6H2,2-4H3

> <INCHI_KEY>
HMGXDXWZMSVPMW-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.603910828845773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2,6-dimethyloct-7-en-3-one

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.496008965

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.903923167356687

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.383913773566189

> <JCHEM_PKA_STRONGEST_BASIC>
-3.505673738168583

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.911

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2,6-dimethyloct-7-en-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032119 (4-Hydroxy-2,6-dimethyl-7-octen-3-one)

HMDB0032119
     RDKit          3D
4-Hydroxy-2,6-dimethyl-7-octen-3-one
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.9619   -1.2309    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -1.2317   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -0.3886   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    0.4737   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    0.5743   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.0644    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.2102    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.8625    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -1.9005   -0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.5850   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -0.4063    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    0.6553   -0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.5788    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843   -1.9434    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -1.9840   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -1.0089   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.3467   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    0.8204   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -0.1234   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    1.3016   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    1.2276    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -0.3864    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268    1.6677    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.4124   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.1593    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -1.3516    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546    0.3962    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.6379   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.5803   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414    0.5670   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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PDB for HMDB0032119 (4-Hydroxy-2,6-dimethyl-7-octen-3-one)

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       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.851   0.976   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    8                                                       
CONECT    6    8    9                                                       
CONECT    7    2    3   10                                                  
CONECT    8    4    5    6                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9   12                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0032119 (4-Hydroxy-2,6-dimethyl-7-octen-3-one)

COMPND    HMDB0032119
HETATM    1  C1  UNL     1       2.962  -1.231   1.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.727  -1.232  -0.117  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.832  -0.389  -0.859  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.742   0.474  -1.785  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.949   0.574  -0.176  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.089   0.064   0.749  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.768   1.210   1.243  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.061  -0.863   0.103  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.605  -1.901  -0.350  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.497  -0.585  -0.008  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.191  -0.406   1.310  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.783   0.655  -0.862  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.509  -0.579   1.874  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.684  -1.943   1.626  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.295  -1.984  -0.712  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.169  -1.009  -1.551  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.050   1.347  -1.168  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.081   0.820  -2.586  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.603  -0.123  -2.119  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.557   1.302  -0.927  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.636   1.228   0.458  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.348  -0.386   1.637  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.127   1.668   1.840  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.008  -1.412  -0.539  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.529  -0.159   2.142  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.732  -1.352   1.598  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.955   0.396   1.239  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.898   0.638  -1.021  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.560   1.580  -0.336  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.341   0.567  -1.869  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    5   16
CONECT    4   17   18   19
CONECT    5    6   20   21
CONECT    6    7    8   22
CONECT    7   23
CONECT    8    9    9   10
CONECT   10   11   12   24
CONECT   11   25   26   27
CONECT   12   28   29   30
END
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SMILES for HMDB0032119 (4-Hydroxy-2,6-dimethyl-7-octen-3-one)

CC(C)C(=O)C(O)CC(C)C=C
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INCHI for HMDB0032119 (4-Hydroxy-2,6-dimethyl-7-octen-3-one)

InChI=1S/C10H18O2/c1-5-8(4)6-9(11)10(12)7(2)3/h5,7-9,11H,1,6H2,2-4H3
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SynonymsNot Available
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name4-hydroxy-2,6-dimethyloct-7-en-3-one
Traditional Name4-hydroxy-2,6-dimethyloct-7-en-3-one
CAS Registry Number211303-26-3
SMILES
CC(C)C(=O)C(O)CC(C)C=C
InChI Identifier
InChI=1S/C10H18O2/c1-5-8(4)6-9(11)10(12)7(2)3/h5,7-9,11H,1,6H2,2-4H3
InChI KeyHMGXDXWZMSVPMW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAcyloins
Alternative Parents
Substituents
  • Acyloin
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.39 g/LALOGPS
logP1.43ALOGPS
logP2.5ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)13.38ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.91 m³·mol⁻¹ChemAxon
Polarizability19.6 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]+140.25431661259
DarkChem[M-H]-137.63431661259
DeepCCS[M+H]+143.86530932474
DeepCCS[M-H]-140.9430932474
DeepCCS[M-2H]-177.42630932474
DeepCCS[M+Na]+152.96430932474
AllCCS[M+H]+141.432859911
AllCCS[M+H-H2O]+137.532859911
AllCCS[M+NH4]+145.132859911
AllCCS[M+Na]+146.132859911
AllCCS[M-H]-142.032859911
AllCCS[M+Na-2H]-143.732859911
AllCCS[M+HCOO]-145.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-2,6-dimethyl-7-octen-3-oneCC(C)C(=O)C(O)CC(C)C=C1718.9Standard polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-oneCC(C)C(=O)C(O)CC(C)C=C1143.5Standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-oneCC(C)C(=O)C(O)CC(C)C=C1191.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-2,6-dimethyl-7-octen-3-one,1TMS,isomer #1C=CC(C)CC(O[Si](C)(C)C)C(=O)C(C)C1280.9Semi standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,1TMS,isomer #2C=CC(C)CC(O)=C(O[Si](C)(C)C)C(C)C1364.1Semi standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,1TMS,isomer #3C=CC(C)CC(O)C(O[Si](C)(C)C)=C(C)C1332.0Semi standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,2TMS,isomer #1C=CC(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C1405.5Semi standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,2TMS,isomer #1C=CC(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(C)C1430.0Standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,2TMS,isomer #2C=CC(C)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C1372.0Semi standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,2TMS,isomer #2C=CC(C)CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C1424.1Standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,1TBDMS,isomer #1C=CC(C)CC(O[Si](C)(C)C(C)(C)C)C(=O)C(C)C1491.8Semi standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,1TBDMS,isomer #2C=CC(C)CC(O)=C(O[Si](C)(C)C(C)(C)C)C(C)C1581.0Semi standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,1TBDMS,isomer #3C=CC(C)CC(O)C(O[Si](C)(C)C(C)(C)C)=C(C)C1568.7Semi standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,2TBDMS,isomer #1C=CC(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)C1840.3Semi standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,2TBDMS,isomer #1C=CC(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C)C1865.2Standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,2TBDMS,isomer #2C=CC(C)CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)C1847.0Semi standard non polar33892256
4-Hydroxy-2,6-dimethyl-7-octen-3-one,2TBDMS,isomer #2C=CC(C)CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)C1830.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pi4-9000000000-9a1baa1c042bd99ed88e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-ef177ec669ebd7ea3c472017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 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 - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 10V, Positive-QTOFsplash10-00di-3900000000-16362e03c1e90e32013d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 20V, Positive-QTOFsplash10-00di-9200000000-df3da7379bb923a56db32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 40V, Positive-QTOFsplash10-0q2c-9000000000-ce76fac015c9187330b52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 10V, Negative-QTOFsplash10-014i-1900000000-131d66c28e1e2329d5472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 20V, Negative-QTOFsplash10-014i-9400000000-949a9bbdde65c564458c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 40V, Negative-QTOFsplash10-06dj-9000000000-a5c8bade6f86e4aeb9812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 10V, Positive-QTOFsplash10-00kb-9100000000-1fc04b66e1000e8b86852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 20V, Positive-QTOFsplash10-007p-9000000000-2ab5e2b56a3b677752b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 40V, Positive-QTOFsplash10-052f-9000000000-bfee50a2066faa2ba7422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 10V, Negative-QTOFsplash10-014i-2900000000-4dff1deb3040969f85612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 20V, Negative-QTOFsplash10-014i-9200000000-f2d7fa730334aed8db9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-2,6-dimethyl-7-octen-3-one 40V, Negative-QTOFsplash10-0a4j-9000000000-fa4c96641f38ef49e75a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008841
KNApSAcK IDC00049081
Chemspider ID35013449
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15840278
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .