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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:42 UTC

Update Date

2022-03-07 02:53:17 UTC

HMDB ID

HMDB0032246

Secondary Accession Numbers

HMDB32246

Metabolite Identification

Common Name

Dodecanal dimethyl acetal

Description

Dodecanal dimethyl acetal 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. Dodecanal dimethyl acetal is a mild, fresh, and green tasting compound. Based on a literature review very few articles have been published on Dodecanal dimethyl acetal.

Structure

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

HMDB0032246
     RDKit          3D
Dodecanal dimethyl acetal
 46 45  0  0  0  0  0  0  0  0999 V2000
   -5.8348   -0.0885    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725    0.1175    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.5216    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.7369   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -0.5373   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.3368   -2.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.0633   -2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279   -0.9671   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.5968   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.6866   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    1.1551   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    0.2382    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.0016    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -1.1397    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    0.1098    2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    0.6163    3.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -1.0957    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208    0.6426    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260   -0.0216    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -0.8703    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    0.9163   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883    1.5009    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -0.1930    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.0367   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    1.5574   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -1.3833   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.7453   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.4996   -3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -1.2263   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    1.0499   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    0.1904   -3.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -1.0847   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.9291   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.4788   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -1.4658   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.6632    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    1.4765   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    2.1632    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    1.3225   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    0.7485    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591   -0.3658   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -1.0108    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -2.1197   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    0.4624    4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    1.7163    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.1584    3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 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
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END

  Mrv0541 05061306252D          

 16 15  0  0  0  0            999 V2000
   -0.1657   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -7.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  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  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032246

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O2/c1-4-5-6-7-8-9-10-11-12-13-14(15-2)16-3/h14H,4-13H2,1-3H3

> <INCHI_KEY>
AJUWUYJULVYGRA-UHFFFAOYSA-N

> <FORMULA>
C14H30O2

> <MOLECULAR_WEIGHT>
230.3868

> <EXACT_MASS>
230.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.468942806548625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dimethoxydodecane

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.055198865666667

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.993946512514199

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
69.5856

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethoxydodecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032246
     RDKit          3D
Dodecanal dimethyl acetal
 46 45  0  0  0  0  0  0  0  0999 V2000
   -5.8348   -0.0885    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725    0.1175    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.5216    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.7369   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -0.5373   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.3368   -2.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.0633   -2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279   -0.9671   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.5968   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.6866   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    1.1551   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    0.2382    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.0016    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -1.1397    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    0.1098    2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    0.6163    3.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -1.0957    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208    0.6426    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260   -0.0216    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -0.8703    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    0.9163   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883    1.5009    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -0.1930    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.0367   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    1.5574   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -1.3833   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.7453   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.4996   -3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -1.2263   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    1.0499   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    0.1904   -3.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -1.0847   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.9291   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.4788   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -1.4658   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.6632    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    1.4765   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    2.1632    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    1.3225   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    0.7485    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591   -0.3658   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -1.0108    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -2.1197   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    0.4624    4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    1.7163    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.1584    3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 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
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  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      -0.309 -11.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.862 -14.019   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.989 -11.499   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.146 -10.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310 -12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.765 -11.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.929 -12.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.384 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.549 -13.011   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.004 -12.507   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.168 -13.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.623 -13.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.787 -14.019   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.242 -13.515   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.407 -14.524   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.533 -12.003   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    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                                                       
CONECT   14   13   15   16                                                  
CONECT   15    2   14                                                       
CONECT   16    3   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0032246
HETATM    1  C1  UNL     1      -5.835  -0.088   1.876  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.073   0.118   0.576  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.643   0.522   0.863  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.858   0.737  -0.409  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.817  -0.537  -1.245  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.036  -0.337  -2.514  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.600   0.063  -2.235  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.128  -0.967  -1.438  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.566  -0.597  -1.152  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.634   0.687  -0.370  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.001   1.155  -0.032  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.834   0.238   0.800  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.075  -1.002   0.228  1.00  0.00           O  
HETATM   14  C13 UNL     1       5.440  -1.140   0.024  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.353   0.110   2.105  1.00  0.00           O  
HETATM   16  C14 UNL     1       4.192   0.616   3.064  1.00  0.00           C  
HETATM   17  H1  UNL     1      -5.586  -1.096   2.258  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.521   0.643   2.647  1.00  0.00           H  
HETATM   19  H3  UNL     1      -6.926  -0.022   1.722  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.115  -0.870   0.059  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.558   0.916  -0.002  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.688   1.501   1.381  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.153  -0.193   1.549  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.834   1.037  -0.097  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.349   1.557  -0.956  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.456  -1.383  -0.629  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.880  -0.745  -1.549  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.516   0.500  -3.062  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.125  -1.226  -3.148  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.641   1.050  -1.747  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.076   0.190  -3.201  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.399  -1.085  -0.451  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.056  -1.929  -1.993  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.091  -0.479  -2.118  1.00  0.00           H  
HETATM   35  H19 UNL     1       1.988  -1.466  -0.594  1.00  0.00           H  
HETATM   36  H20 UNL     1       0.938   0.663   0.494  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.197   1.476  -1.053  1.00  0.00           H  
HETATM   38  H22 UNL     1       2.987   2.163   0.445  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.559   1.322  -0.992  1.00  0.00           H  
HETATM   40  H24 UNL     1       4.825   0.749   0.921  1.00  0.00           H  
HETATM   41  H25 UNL     1       5.859  -0.366  -0.647  1.00  0.00           H  
HETATM   42  H26 UNL     1       5.955  -1.011   1.002  1.00  0.00           H  
HETATM   43  H27 UNL     1       5.708  -2.120  -0.411  1.00  0.00           H  
HETATM   44  H28 UNL     1       3.717   0.462   4.045  1.00  0.00           H  
HETATM   45  H29 UNL     1       4.367   1.716   2.972  1.00  0.00           H  
HETATM   46  H30 UNL     1       5.212   0.158   3.011  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   15   40
CONECT   13   14
CONECT   14   41   42   43
CONECT   15   16
CONECT   16   44   45   46
END

HMDB0032246
     RDKit          3D
Dodecanal dimethyl acetal
 46 45  0  0  0  0  0  0  0  0999 V2000
   -5.8348   -0.0885    1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725    0.1175    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.5216    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.7369   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -0.5373   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.3368   -2.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.0633   -2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279   -0.9671   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.5968   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.6866   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    1.1551   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    0.2382    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748   -1.0016    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4401   -1.1397    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    0.1098    2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    0.6163    3.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855   -1.0957    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208    0.6426    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260   -0.0216    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -0.8703    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    0.9163   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883    1.5009    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -0.1930    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.0367   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    1.5574   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -1.3833   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.7453   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.4996   -3.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -1.2263   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    1.0499   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    0.1904   -3.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -1.0847   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.9291   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.4788   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -1.4658   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.6632    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    1.4765   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    2.1632    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    1.3225   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    0.7485    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591   -0.3658   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548   -1.0108    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -2.1197   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    0.4624    4.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    1.7163    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    0.1584    3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 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
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1-Dimethoxy-dodecane	HMDB
1,1-Dimethoxydodecane	HMDB
Laural dimethyl acetal	HMDB
Lauraldehyde, dimethyl acetal	HMDB
N-Dodecanal dimethyl acetal	HMDB

Chemical Formula

C₁₄H₃₀O₂

Average Molecular Weight

230.3868

Monoisotopic Molecular Weight

230.224580204

IUPAC Name

1,1-dimethoxydodecane

Traditional Name

1,1-dimethoxydodecane

CAS Registry Number

14620-52-1

SMILES

CCCCCCCCCCCC(OC)OC

InChI Identifier

InChI=1S/C14H30O2/c1-4-5-6-7-8-9-10-11-12-13-14(15-2)16-3/h14H,4-13H2,1-3H3

InChI Key

AJUWUYJULVYGRA-UHFFFAOYSA-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

Source

Endogenous

Endogenous (HMDB: HMDB0032246)

Exogenous

Food

Food (HMDB: HMDB0032246)

Exogenous (HMDB: HMDB0032246)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032246)

Role

Biological role

Energy source (HMDB: HMDB0032246)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032246)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00052 g/L	ALOGPS
logP	5.06	ALOGPS
logP	5.06	ChemAxon
logS	-5.6	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	12	ChemAxon
Refractivity	69.59 m³·mol⁻¹	ChemAxon
Polarizability	30.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	158.676	31661259
DarkChem	[M-H]-	158.085	31661259
DeepCCS	[M+H]+	157.998	30932474
DeepCCS	[M-H]-	153.977	30932474
DeepCCS	[M-2H]-	191.689	30932474
DeepCCS	[M+Na]+	167.353	30932474
AllCCS	[M+H]+	165.4	32859911
AllCCS	[M+H-H2O]+	162.0	32859911
AllCCS	[M+NH4]+	168.5	32859911
AllCCS	[M+Na]+	169.4	32859911
AllCCS	[M-H]-	164.2	32859911
AllCCS	[M+Na-2H]-	165.6	32859911
AllCCS	[M+HCOO]-	167.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dodecanal dimethyl acetal	CCCCCCCCCCCC(OC)OC	1756.2	Standard polar	33892256
Dodecanal dimethyl acetal	CCCCCCCCCCCC(OC)OC	1548.0	Standard non polar	33892256
Dodecanal dimethyl acetal	CCCCCCCCCCCC(OC)OC	1547.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Dodecanal dimethyl acetal EI-B (Non-derivatized)	splash10-004i-9000000000-2befc0e83f7324116d00	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dodecanal dimethyl acetal EI-B (Non-derivatized)	splash10-004i-9000000000-2befc0e83f7324116d00	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecanal dimethyl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9500000000-4da0fc5a050f2dd810a3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dodecanal dimethyl 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 - Dodecanal dimethyl acetal 10V, Positive-QTOF	splash10-001i-0290000000-054385ab045da5c7c98a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanal dimethyl acetal 20V, Positive-QTOF	splash10-001l-5940000000-7b45bd02974997523a4f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanal dimethyl acetal 40V, Positive-QTOF	splash10-052f-9200000000-bb1986a2d4c48bbe3672	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanal dimethyl acetal 10V, Negative-QTOF	splash10-004i-0090000000-78ed504e19d087608507	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanal dimethyl acetal 20V, Negative-QTOF	splash10-004i-1590000000-e785bf86f276b1f6e9b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanal dimethyl acetal 40V, Negative-QTOF	splash10-0ku2-3900000000-02813c88d8162618b771	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanal dimethyl acetal 10V, Positive-QTOF	splash10-001i-7690000000-f105fc6b1804ae4bccbe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanal dimethyl acetal 20V, Positive-QTOF	splash10-059i-9100000000-79699af6a7153769e3e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanal dimethyl acetal 40V, Positive-QTOF	splash10-0a4l-9000000000-4b3ace530419fe53c9df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanal dimethyl acetal 10V, Negative-QTOF	splash10-004i-0290000000-6c1840b795252849d78f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanal dimethyl acetal 20V, Negative-QTOF	splash10-004i-0490000000-12c5692e71baad711253	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dodecanal dimethyl acetal 40V, Negative-QTOF	splash10-0a4i-9420000000-1c1d4489bc05f475d156	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB009338

KNApSAcK ID

Not Available

Chemspider ID

76281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

84559

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Dodecanal dimethyl acetal (HMDB0032246)

MOL for HMDB0032246 (Dodecanal dimethyl acetal)

3D MOL for HMDB0032246 (Dodecanal dimethyl acetal)

3D SDF for HMDB0032246 (Dodecanal dimethyl acetal)

3D-SDF for HMDB0032246 (Dodecanal dimethyl acetal)

PDB for HMDB0032246 (Dodecanal dimethyl acetal)

3D PDB for HMDB0032246 (Dodecanal dimethyl acetal)

SMILES for HMDB0032246 (Dodecanal dimethyl acetal)

INCHI for HMDB0032246 (Dodecanal dimethyl acetal)

Structure for HMDB0032246 (Dodecanal dimethyl acetal)

3D Structure for HMDB0032246 (Dodecanal dimethyl acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra