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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:21:45 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038078

Secondary Accession Numbers

HMDB38078

Metabolite Identification

Common Name

1,1-Diethoxy-2,6-nonadiene

Description

1,1-Diethoxy-2,6-nonadiene belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. Based on a literature review a small amount of articles have been published on 1,1-Diethoxy-2,6-nonadiene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038078
     RDKit          3D
1,1-Diethoxy-2,6-nonadiene
 39 38  0  0  0  0  0  0  0  0999 V2000
    4.8434   -0.3355   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.7084   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -0.1347    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    0.7148    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    1.1976    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.7945    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.6530    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -1.3332    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -0.5786    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.2275    1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -0.2420    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123    0.5331    2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    0.1220   -0.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -0.3942   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    0.3095   -3.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    0.5921   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -0.2154   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337   -1.1446   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -1.8325   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.5717   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -0.4457    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.0675    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    2.3309    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.9514   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    1.3328    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.2019    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -1.1466    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -2.4065    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -1.3501   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -1.3319    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -0.1321    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245    0.6187    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    1.5199    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -0.0653    3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -0.3607   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -1.4772   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.3807   -2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.2317   -3.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.3694   -3.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv0541 05061310122D          

 15 14  0  0  0  0            999 V2000
   -0.6039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038078

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(OCC)\C=C/CC\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3/b8-7-,12-11-

> <INCHI_KEY>
GCIRJCKOUVCUBZ-MQEUWQHPSA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.3285

> <EXACT_MASS>
212.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.020774778316117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,6Z)-1,1-diethoxynona-2,6-diene

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.095874392666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.038960870532635

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
67.24860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z)-1,1-diethoxynona-2,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038078
     RDKit          3D
1,1-Diethoxy-2,6-nonadiene
 39 38  0  0  0  0  0  0  0  0999 V2000
    4.8434   -0.3355   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.7084   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -0.1347    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    0.7148    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    1.1976    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.7945    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.6530    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -1.3332    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -0.5786    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.2275    1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -0.2420    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123    0.5331    2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    0.1220   -0.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -0.3942   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    0.3095   -3.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    0.5921   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -0.2154   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337   -1.1446   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -1.8325   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.5717   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -0.4457    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.0675    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    2.3309    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.9514   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    1.3328    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.2019    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -1.1466    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -2.4065    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -1.3501   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -1.3319    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -0.1321    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245    0.6187    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    1.5199    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -0.0653    3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -0.3607   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -1.4772   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.3807   -2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.2317   -3.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.3694   -3.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

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      -1.127  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.461  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.461  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.127  -7.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.206  -6.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  -7.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.540  -4.207   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2   14                                                       
CONECT    6    3   15                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14    5   13                                                       
CONECT   15    6   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0038078
HETATM    1  C1  UNL     1       4.843  -0.335  -1.573  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.642  -0.708  -0.706  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.768  -0.135   0.641  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.909   0.715   1.176  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.706   1.198   0.481  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.464   0.794   1.295  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.376  -0.653   1.441  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.658  -1.333   0.986  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.745  -0.579   0.312  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.445   0.227   1.206  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.742  -0.242   1.286  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.612   0.533   2.215  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.304   0.122  -0.797  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.902  -0.394  -1.939  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.478   0.309  -3.189  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.608   0.592  -2.112  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.735  -0.215  -0.937  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.034  -1.145  -2.294  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.744  -1.832  -0.575  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.698  -0.572  -1.216  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.650  -0.446   1.238  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.110   1.068   2.178  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.780   2.331   0.517  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.609   0.951  -0.568  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.418   1.333   0.973  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.696   1.202   2.327  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.221  -1.147   1.953  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.659  -2.407   1.129  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.452  -1.350  -0.057  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.781  -1.332   1.492  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.177  -0.132   0.249  1.00  0.00           H  
HETATM   32  H17 UNL     1      -5.625   0.619   1.808  1.00  0.00           H  
HETATM   33  H18 UNL     1      -4.132   1.520   2.422  1.00  0.00           H  
HETATM   34  H19 UNL     1      -4.686  -0.065   3.169  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.009  -0.361  -1.893  1.00  0.00           H  
HETATM   36  H21 UNL     1      -1.625  -1.477  -2.032  1.00  0.00           H  
HETATM   37  H22 UNL     1      -1.183   1.381  -2.996  1.00  0.00           H  
HETATM   38  H23 UNL     1      -0.650  -0.232  -3.670  1.00  0.00           H  
HETATM   39  H24 UNL     1      -2.309   0.369  -3.941  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8   27
CONECT    8    9   28
CONECT    9   10   13   29
CONECT   10   11
CONECT   11   12   30   31
CONECT   12   32   33   34
CONECT   13   14
CONECT   14   15   35   36
CONECT   15   37   38   39
END

HMDB0038078
     RDKit          3D
1,1-Diethoxy-2,6-nonadiene
 39 38  0  0  0  0  0  0  0  0999 V2000
    4.8434   -0.3355   -1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.7084   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -0.1347    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    0.7148    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    1.1976    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.7945    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755   -0.6530    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -1.3332    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -0.5786    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.2275    1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -0.2420    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6123    0.5331    2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    0.1220   -0.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -0.3942   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    0.3095   -3.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076    0.5921   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -0.2154   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337   -1.1446   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -1.8325   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.5717   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -0.4457    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.0675    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    2.3309    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    0.9514   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    1.3328    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.2019    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213   -1.1466    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -2.4065    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -1.3501   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -1.3319    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -0.1321    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245    0.6187    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    1.5199    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -0.0653    3.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -0.3607   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -1.4772   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.3807   -2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.2317   -3.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.3694   -3.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
FEMA 3378	HMDB

Chemical Formula

C₁₃H₂₄O₂

Average Molecular Weight

212.3285

Monoisotopic Molecular Weight

212.177630012

IUPAC Name

(2Z,6Z)-1,1-diethoxynona-2,6-diene

Traditional Name

(2Z,6Z)-1,1-diethoxynona-2,6-diene

CAS Registry Number

106950-34-9

SMILES

CCOC(OCC)\C=C/CC\C=C/CC

InChI Identifier

InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3/b8-7-,12-11-

InChI Key

GCIRJCKOUVCUBZ-MQEUWQHPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038078)

Cellular substructure

Membrane (HMDB: HMDB0038078)

Source

Exogenous

Food

Food (HMDB: HMDB0038078)

Not Available

Nutrient (HMDB: HMDB0038078)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038078)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0038078)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	269.00 to 271.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	9.54 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.715 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0091 g/L	ALOGPS
logP	4.58	ALOGPS
logP	4.1	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	67.25 m³·mol⁻¹	ChemAxon
Polarizability	26.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.037	31661259
DarkChem	[M-H]-	152.256	31661259
DeepCCS	[M+H]+	153.576	30932474
DeepCCS	[M-H]-	151.133	30932474
DeepCCS	[M-2H]-	186.457	30932474
DeepCCS	[M+Na]+	161.995	30932474
AllCCS	[M+H]+	155.9	32859911
AllCCS	[M+H-H2O]+	152.3	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	156.6	32859911
AllCCS	[M+Na-2H]-	157.9	32859911
AllCCS	[M+HCOO]-	159.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Diethoxy-2,6-nonadiene	CCOC(OCC)\C=C/CC\C=C/CC	1647.7	Standard polar	33892256
1,1-Diethoxy-2,6-nonadiene	CCOC(OCC)\C=C/CC\C=C/CC	1394.3	Standard non polar	33892256
1,1-Diethoxy-2,6-nonadiene	CCOC(OCC)\C=C/CC\C=C/CC	1399.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diethoxy-2,6-nonadiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9800000000-2dd34a429606d23f439b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diethoxy-2,6-nonadiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 10V, Positive-QTOF	splash10-03di-3290000000-371afcf386db7f964b7c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 20V, Positive-QTOF	splash10-0002-9310000000-96d52dce7d56206e5952	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 40V, Positive-QTOF	splash10-05mx-9000000000-7402958340cb80c436ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 10V, Negative-QTOF	splash10-03di-1290000000-e17b76cb105f7124ad01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 20V, Negative-QTOF	splash10-03xs-4950000000-d7c5850d724d9ed5b9b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 40V, Negative-QTOF	splash10-052k-6900000000-a86dff37e92277e1f6d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 10V, Negative-QTOF	splash10-03di-1960000000-9b50ce839f0ca2406ea8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 20V, Negative-QTOF	splash10-01b9-1900000000-0908e8ddb0433ef893f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 40V, Negative-QTOF	splash10-007c-7900000000-2027e9fbe5cbe82ebeed	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 10V, Positive-QTOF	splash10-01b9-6910000000-3aee79f07e4446e7a1b0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 20V, Positive-QTOF	splash10-0api-9300000000-3bfd8254347df22e2149	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2,6-nonadiene 40V, Positive-QTOF	splash10-066u-9100000000-6ecb367f8bd791c9a4d1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017290

KNApSAcK ID

Not Available

Chemspider ID

20143209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20838796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1452611

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,1-Diethoxy-2,6-nonadiene (HMDB0038078)

MOL for HMDB0038078 (1,1-Diethoxy-2,6-nonadiene)

3D MOL for HMDB0038078 (1,1-Diethoxy-2,6-nonadiene)

3D SDF for HMDB0038078 (1,1-Diethoxy-2,6-nonadiene)

3D-SDF for HMDB0038078 (1,1-Diethoxy-2,6-nonadiene)

PDB for HMDB0038078 (1,1-Diethoxy-2,6-nonadiene)

3D PDB for HMDB0038078 (1,1-Diethoxy-2,6-nonadiene)

SMILES for HMDB0038078 (1,1-Diethoxy-2,6-nonadiene)

INCHI for HMDB0038078 (1,1-Diethoxy-2,6-nonadiene)

Structure for HMDB0038078 (1,1-Diethoxy-2,6-nonadiene)

3D Structure for HMDB0038078 (1,1-Diethoxy-2,6-nonadiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra