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Showing metabocard for 6-Methyl-5-hepten-2-one propyleneglycol acetal (HMDB0032404)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:38 UTC
Update Date2022-03-07 02:53:20 UTC
HMDB IDHMDB0032404
Secondary Accession Numbers
  • HMDB32404
Metabolite Identification
Common Name6-Methyl-5-hepten-2-one propyleneglycol acetal
Description6-Methyl-5-hepten-2-one propyleneglycol acetal, also known as 2,4-dimethyl-2-(4-methyl-3-penten-1-yl)-1,3-dioxolane, belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on 6-Methyl-5-hepten-2-one propyleneglycol acetal.
Structure
Data?1563862259
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032404 (6-Methyl-5-hepten-2-one propyleneglycol acetal)


  Mrv0541 05061306302D          

 13 13  0  0  0  0            999 V2000
    3.8378    2.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for HMDB0032404 (6-Methyl-5-hepten-2-one propyleneglycol acetal)

HMDB0032404
     RDKit          3D
6-Methyl-5-hepten-2-one propyleneglycol acetal
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.7890   -1.0732    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -0.1324   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    1.0642    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -0.3553   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.6119   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    0.0833   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -0.5184   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -1.6904    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -0.9896   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -0.4271    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    0.8783    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    1.4101    1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    0.4267    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -2.1118    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.7517   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047   -1.0729    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    1.0845    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.9709    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.9993    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -1.2480   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.9860   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    1.4986   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   -0.6532   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    0.9484   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -2.1943   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -2.4400    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.4433    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -0.1701   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -1.0428    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    1.5542   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    0.8823    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    1.4434    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    2.4721    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
M  END
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3D SDF for HMDB0032404 (6-Methyl-5-hepten-2-one propyleneglycol acetal)


  Mrv0541 05061306302D          

 13 13  0  0  0  0            999 V2000
    3.8378    2.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032404

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC(C)(CCC=C(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-9(2)6-5-7-11(4)12-8-10(3)13-11/h6,10H,5,7-8H2,1-4H3

> <INCHI_KEY>
WBZMYLUNPPFHTA-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.99250029193705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dimethyl-2-(4-methylpent-3-en-1-yl)-1,3-dioxolane

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.7623392976666663

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0594554569706585

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
54.849800000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-2-(4-methylpent-3-en-1-yl)-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032404 (6-Methyl-5-hepten-2-one propyleneglycol acetal)

HMDB0032404
     RDKit          3D
6-Methyl-5-hepten-2-one propyleneglycol acetal
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.7890   -1.0732    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -0.1324   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    1.0642    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -0.3553   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.6119   -1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    0.0833   -1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -0.5184   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -1.6904    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -0.9896   -0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -0.4271    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    0.8783    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    1.4101    1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    0.4267    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -2.1118    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.7517   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047   -1.0729    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    1.0845    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    0.9709    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.9993    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -1.2480   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.9860   -2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    1.4986   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   -0.6532   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    0.9484   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3493   -2.1943   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -2.4400    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.4433    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -0.1701   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -1.0428    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    1.5542   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675    0.8823    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    1.4434    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    2.4721    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
M  END
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PDB for HMDB0032404 (6-Methyl-5-hepten-2-one propyleneglycol acetal)

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       7.164   4.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.609   2.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.597   2.904   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.627   4.049   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.133   3.728   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   11                                                       
CONECT    8   10   12                                                       
CONECT    9    1    2    6                                                  
CONECT   10    3    8   13                                                  
CONECT   11    4    7   12   13                                             
CONECT   12    8   11                                                       
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0032404 (6-Methyl-5-hepten-2-one propyleneglycol acetal)

COMPND    HMDB0032404
HETATM    1  C1  UNL     1       3.789  -1.073   0.346  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.718  -0.132  -0.085  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.477   1.064   0.756  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.996  -0.355  -1.196  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.959   0.612  -1.560  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.423   0.083  -1.657  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.002  -0.518  -0.421  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.266  -1.690   0.135  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.283  -0.990  -0.788  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.202  -0.427   0.058  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.497   0.878   0.438  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.131   1.410   1.673  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.209   0.427   0.588  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.543  -2.112   0.044  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.771  -0.752  -0.072  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.905  -1.073   1.445  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.413   1.085   1.073  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.077   0.971   1.677  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.795   1.999   0.262  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.241  -1.248  -1.748  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.224   0.986  -2.595  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.987   1.499  -0.874  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.515  -0.653  -2.485  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.085   0.948  -1.939  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.349  -2.194  -0.635  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.022  -2.440   0.501  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.392  -1.443   0.991  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.144  -0.170  -0.437  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.337  -1.043   0.979  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.534   1.554  -0.432  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.068   0.882   1.941  1.00  0.00           H  
HETATM   32  H19 UNL     1      -2.476   1.443   2.553  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.441   2.472   1.467  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    4
CONECT    3   17   18   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9   13
CONECT    8   25   26   27
CONECT    9   10
CONECT   10   11   28   29
CONECT   11   12   13   30
CONECT   12   31   32   33
END
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SMILES for HMDB0032404 (6-Methyl-5-hepten-2-one propyleneglycol acetal)

CC1COC(C)(CCC=C(C)C)O1
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INCHI for HMDB0032404 (6-Methyl-5-hepten-2-one propyleneglycol acetal)

InChI=1S/C11H20O2/c1-9(2)6-5-7-11(4)12-8-10(3)13-11/h6,10H,5,7-8H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Dimethyl-2-(4-methyl-3-penten-1-yl)-1,3-dioxolaneHMDB
2,4-Dimethyl-2-(4-methyl-3-pentenyl)-1,3-dioxolaneHMDB
2,4-Dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxolaneHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name2,4-dimethyl-2-(4-methylpent-3-en-1-yl)-1,3-dioxolane
Traditional Name2,4-dimethyl-2-(4-methylpent-3-en-1-yl)-1,3-dioxolane
CAS Registry Number68258-95-7
SMILES
CC1COC(C)(CCC=C(C)C)O1
InChI Identifier
InChI=1S/C11H20O2/c1-9(2)6-5-7-11(4)12-8-10(3)13-11/h6,10H,5,7-8H2,1-4H3
InChI KeyWBZMYLUNPPFHTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentKetals
Alternative Parents
Substituents
  • Ketal
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.84 g/LALOGPS
logP2.8ALOGPS
logP2.76ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.85 m³·mol⁻¹ChemAxon
Polarizability21.99 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
DarkChem[M+H]+144.23431661259
DarkChem[M-H]-140.9731661259
DeepCCS[M+H]+149.45530932474
DeepCCS[M-H]-146.56830932474
DeepCCS[M-2H]-182.8930932474
DeepCCS[M+Na]+158.48830932474
AllCCS[M+H]+144.032859911
AllCCS[M+H-H2O]+139.932859911
AllCCS[M+NH4]+147.732859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-147.732859911
AllCCS[M+Na-2H]-148.932859911
AllCCS[M+HCOO]-150.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Methyl-5-hepten-2-one propyleneglycol acetalCC1COC(C)(CCC=C(C)C)O11447.6Standard polar33892256
6-Methyl-5-hepten-2-one propyleneglycol acetalCC1COC(C)(CCC=C(C)C)O11192.2Standard non polar33892256
6-Methyl-5-hepten-2-one propyleneglycol acetalCC1COC(C)(CCC=C(C)C)O11176.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-066u-9400000000-d6a9ccafa715a73fe3542017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 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 - 6-Methyl-5-hepten-2-one propyleneglycol acetal 10V, Positive-QTOFsplash10-000i-1900000000-a57a0d3ec5aa1336816d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 20V, Positive-QTOFsplash10-014r-9800000000-87dd903c1f871ac191952016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 40V, Positive-QTOFsplash10-0ldi-9000000000-b7d26ffb3bfc327d603d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 10V, Negative-QTOFsplash10-001i-2900000000-f0f2e3411a4995cac4612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 20V, Negative-QTOFsplash10-00lr-3900000000-5ae9e762bd6e64021ad22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 40V, Negative-QTOFsplash10-056r-6900000000-71230dac1a018fb60d6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 10V, Negative-QTOFsplash10-001i-0900000000-1d66788b3d280e7c2d912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 20V, Negative-QTOFsplash10-053r-1900000000-9ac264f50d8e7d6c94c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 40V, Negative-QTOFsplash10-0a4i-9300000000-1a17b0745ec826bc8bab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 10V, Positive-QTOFsplash10-004r-3900000000-09785f1210fc0a6a596f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 20V, Positive-QTOFsplash10-0pc0-9500000000-c545668250c6ae572b6f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 40V, Positive-QTOFsplash10-0006-9100000000-72ca77c2fb94a96974e32021-09-23Wishart 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 IDFDB009839
KNApSAcK IDNot Available
Chemspider ID98237
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound109257
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. (). EAFUS: Everything Added to Food in the United States.. .