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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:09 UTC

Update Date

2022-03-07 02:53:15 UTC

HMDB ID

HMDB0032152

Secondary Accession Numbers

HMDB32152

Metabolite Identification

Common Name

Acetaldehyde di-cis-3-hexenyl acetal

Description

Acetaldehyde di-cis-3-hexenyl acetal, also known as 1,1'-[ethylidenebis(oxy)]bis-(Z,Z)-3-hexene, 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 very few articles have been published on Acetaldehyde di-cis-3-hexenyl acetal.

Structure

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

HMDB0032152
     RDKit          3D
Acetaldehyde di-cis-3-hexenyl acetal
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.7075    1.5279   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    0.8952    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    1.2630    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102    0.3208    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -1.1211    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.6815    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.1274   -0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -1.7065   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -2.4824   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -0.7848   -1.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -1.0702   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -0.0329   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -0.3430   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284    0.4844    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330    1.8060    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201    2.8157    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.7745   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.9468   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    2.3330   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    1.3683    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -0.1625    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.3138    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.6581    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.5554    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -1.5292    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -2.7789    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -1.3853    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -2.4516   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.8257   -3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -3.3357   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -2.8363   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -2.0566   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.0662    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    0.9888   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -0.1652   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -1.3175   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    0.1277    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    2.1558    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    1.8930    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201    2.8322   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    3.8182    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072    2.4925    0.9639 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  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

 
  Mrv0541 02241221412D          

 16 15  0  0  0  0            999 V2000
    9.5170   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9459   -7.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6604   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3748   -7.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3748   -8.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0893   -8.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6604   -8.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8038   -8.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5183   -8.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2327   -8.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9472   -8.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9472   -9.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6617   -9.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170   -8.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   -8.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032152

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3/b8-6-,9-7-

> <INCHI_KEY>
KCPFRJBAXWUXIG-VRHVFUOLSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.289855776982222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-1-{1-[(3Z)-hex-3-en-1-yloxy]ethoxy}hex-3-ene

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.119437128666665

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.016055611305493

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
72.0922

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-1-{1-[(3Z)-hex-3-en-1-yloxy]ethoxy}hex-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032152
     RDKit          3D
Acetaldehyde di-cis-3-hexenyl acetal
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.7075    1.5279   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    0.8952    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    1.2630    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102    0.3208    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -1.1211    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.6815    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.1274   -0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -1.7065   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -2.4824   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -0.7848   -1.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -1.0702   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -0.0329   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -0.3430   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284    0.4844    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330    1.8060    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201    2.8157    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.7745   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.9468   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    2.3330   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    1.3683    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -0.1625    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.3138    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.6581    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.5554    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -1.5292    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -2.7789    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -1.3853    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -2.4516   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.8257   -3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -3.3357   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -2.8363   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -2.0566   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.0662    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    0.9888   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -0.1652   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -1.3175   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    0.1277    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    2.1558    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    1.8930    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201    2.8322   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    3.8182    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072    2.4925    0.9639 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  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      17.765 -13.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.099 -12.650   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.432 -13.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.766 -12.650   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      23.100 -13.420   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.100 -14.960   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.433 -15.730   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.766 -15.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.767 -14.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.101 -15.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.434 -14.960   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.768 -15.730   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.768 -17.270   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.102 -18.040   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.765 -14.960   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.431 -15.730   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    1   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0032152
HETATM    1  C1  UNL     1       4.708   1.528  -1.032  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.843   0.895   0.365  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.687   1.263   1.201  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.910   0.321   1.692  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.031  -1.121   1.522  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.788  -1.681   0.844  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.584  -1.127  -0.406  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.429  -1.707  -0.933  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.782  -2.482  -2.208  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.540  -0.785  -1.243  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.755  -1.070  -0.591  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.807  -0.033  -0.954  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.067  -0.343  -0.268  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.628   0.484   0.572  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.133   1.806   0.967  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.220   2.816   0.567  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.379   0.775  -1.777  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.666   1.947  -1.369  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.936   2.333  -1.012  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.745   1.368   0.838  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.951  -0.162   0.192  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.457   2.314   1.425  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.052   0.658   2.315  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.954  -1.555   2.576  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.953  -1.529   1.138  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.859  -2.779   0.809  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.924  -1.385   1.487  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.026  -2.452  -0.229  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.669  -1.826  -3.103  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.075  -3.336  -2.349  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.813  -2.836  -2.154  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.103  -2.057  -0.942  1.00  0.00           H  
HETATM   33  H17 UNL     1      -1.644  -1.066   0.507  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.439   0.989  -0.871  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.029  -0.165  -2.059  1.00  0.00           H  
HETATM   36  H20 UNL     1      -4.530  -1.318  -0.493  1.00  0.00           H  
HETATM   37  H21 UNL     1      -5.579   0.128   1.021  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.218   2.156   0.511  1.00  0.00           H  
HETATM   39  H23 UNL     1      -4.098   1.893   2.096  1.00  0.00           H  
HETATM   40  H24 UNL     1      -5.220   2.832  -0.542  1.00  0.00           H  
HETATM   41  H25 UNL     1      -4.955   3.818   0.927  1.00  0.00           H  
HETATM   42  H26 UNL     1      -6.207   2.492   0.964  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4    4   22
CONECT    4    5   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8
CONECT    8    9   10   28
CONECT    9   29   30   31
CONECT   10   11
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   38   39
CONECT   16   40   41   42
END

HMDB0032152
     RDKit          3D
Acetaldehyde di-cis-3-hexenyl acetal
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.7075    1.5279   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    0.8952    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    1.2630    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102    0.3208    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -1.1211    1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.6815    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.1274   -0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -1.7065   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -2.4824   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -0.7848   -1.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -1.0702   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070   -0.0329   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -0.3430   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284    0.4844    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330    1.8060    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201    2.8157    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    0.7745   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    1.9468   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    2.3330   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    1.3683    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -0.1625    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.3138    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.6581    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.5554    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -1.5292    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -2.7789    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241   -1.3853    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -2.4516   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.8257   -3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -3.3357   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -2.8363   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -2.0566   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -1.0662    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    0.9888   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -0.1652   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -1.3175   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785    0.1277    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    2.1558    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    1.8930    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201    2.8322   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    3.8182    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072    2.4925    0.9639 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  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-[Ethylidenebis(oxy)]bis-(3Z,3'z)-3-hexene	HMDB
1,1'-[Ethylidenebis(oxy)]bis-(Z,Z)-3-hexene	HMDB

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.355

Monoisotopic Molecular Weight

226.193280076

IUPAC Name

(3Z)-1-{1-[(3Z)-hex-3-en-1-yloxy]ethoxy}hex-3-ene

Traditional Name

(3Z)-1-{1-[(3Z)-hex-3-en-1-yloxy]ethoxy}hex-3-ene

CAS Registry Number

63449-64-9

SMILES

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

InChI Identifier

InChI=1S/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3/b8-6-,9-7-

InChI Key

KCPFRJBAXWUXIG-VRHVFUOLSA-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

Cellular substructure

Membrane (HMDB: HMDB0032152)
Cell membrane (HMDB: HMDB0032152)

Source

Endogenous

Endogenous (HMDB: HMDB0032152)

Exogenous

Food

Food (HMDB: HMDB0032152)

Exogenous (HMDB: HMDB0032152)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	278.00 to 279.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3.06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.882 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	4.74	ALOGPS
logP	4.12	ChemAxon
logS	-4.8	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	10	ChemAxon
Refractivity	72.09 m³·mol⁻¹	ChemAxon
Polarizability	28.29 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]+	157.227	31661259
DarkChem	[M-H]-	152.512	31661259
DeepCCS	[M+H]+	159.091	30932474
DeepCCS	[M-H]-	156.733	30932474
DeepCCS	[M-2H]-	191.528	30932474
DeepCCS	[M+Na]+	166.57	30932474
AllCCS	[M+H]+	162.6	32859911
AllCCS	[M+H-H2O]+	159.3	32859911
AllCCS	[M+NH4]+	165.7	32859911
AllCCS	[M+Na]+	166.5	32859911
AllCCS	[M-H]-	160.1	32859911
AllCCS	[M+Na-2H]-	161.5	32859911
AllCCS	[M+HCOO]-	163.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetaldehyde di-cis-3-hexenyl acetal	CC\C=C/CCOC(C)OCC\C=C/CC	1722.2	Standard polar	33892256
Acetaldehyde di-cis-3-hexenyl acetal	CC\C=C/CCOC(C)OCC\C=C/CC	1500.0	Standard non polar	33892256
Acetaldehyde di-cis-3-hexenyl acetal	CC\C=C/CCOC(C)OCC\C=C/CC	1504.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal EI-B (Non-derivatized)	splash10-053r-9100000000-38ccc0731acd50b42f5e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal EI-B (Non-derivatized)	splash10-053r-9100000000-38ccc0731acd50b42f5e	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-9600000000-b52c6ecd21539af1d3df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 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 - Acetaldehyde di-cis-3-hexenyl acetal 10V, Positive-QTOF	splash10-004i-4490000000-9fefc05566d43ffebaca	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 20V, Positive-QTOF	splash10-001i-9310000000-e95526419c583a718892	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 40V, Positive-QTOF	splash10-001l-9000000000-d69dbf96e575912a93b7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 10V, Negative-QTOF	splash10-004i-2490000000-a37fdb44148af18582e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 20V, Negative-QTOF	splash10-002f-7930000000-bb33a23d4094344a7582	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 40V, Negative-QTOF	splash10-06ry-9100000000-42cf3c46c5f0ba7cdf48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 10V, Negative-QTOF	splash10-004i-9650000000-bb01ed8204411b5bf0f6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 20V, Negative-QTOF	splash10-06r6-9200000000-5cba1ddbc8090a418f52	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 40V, Negative-QTOF	splash10-0002-9000000000-8a897717e7ecfd60c5d7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 10V, Positive-QTOF	splash10-003r-9310000000-0e6cdac6c4766728891c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 20V, Positive-QTOF	splash10-001i-9200000000-767ab4e144c8253555f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde di-cis-3-hexenyl acetal 40V, Positive-QTOF	splash10-001i-9000000000-032244f61443a6e9d87c	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

FDB008881

KNApSAcK ID

Not Available

Chemspider ID

4519250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5367767

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1030161

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Acetaldehyde di-cis-3-hexenyl acetal (HMDB0032152)

MOL for HMDB0032152 (Acetaldehyde di-cis-3-hexenyl acetal)

3D MOL for HMDB0032152 (Acetaldehyde di-cis-3-hexenyl acetal)

3D SDF for HMDB0032152 (Acetaldehyde di-cis-3-hexenyl acetal)

3D-SDF for HMDB0032152 (Acetaldehyde di-cis-3-hexenyl acetal)

PDB for HMDB0032152 (Acetaldehyde di-cis-3-hexenyl acetal)

3D PDB for HMDB0032152 (Acetaldehyde di-cis-3-hexenyl acetal)

SMILES for HMDB0032152 (Acetaldehyde di-cis-3-hexenyl acetal)

INCHI for HMDB0032152 (Acetaldehyde di-cis-3-hexenyl acetal)

Structure for HMDB0032152 (Acetaldehyde di-cis-3-hexenyl acetal)

3D Structure for HMDB0032152 (Acetaldehyde di-cis-3-hexenyl acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra