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Showing metabocard for 1,1-Dimethoxyheptane (HMDB0040432)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:27 UTC
Update Date2023-02-21 17:28:16 UTC
HMDB IDHMDB0040432
Secondary Accession Numbers
  • HMDB40432
Metabolite Identification
Common Name1,1-Dimethoxyheptane
Description1,1-Dimethoxyheptane 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. 1,1-Dimethoxyheptane is a fruity, green, and orange tasting compound. 1,1-Dimethoxyheptane has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 1,1-dimethoxyheptane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,1-Dimethoxyheptane.
Structure
Data?1677000495
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040432 (1,1-Dimethoxyheptane)


  Mrv0541 05061311502D          

 11 10  0  0  0  0            999 V2000
    0.6974   -2.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -4.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -4.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -4.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -4.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -3.5722    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  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0040432 (1,1-Dimethoxyheptane)

HMDB0040432
     RDKit          3D
1,1-Dimethoxyheptane
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.9268   -0.4082    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -0.1810   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -0.1759    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    0.0616   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.0685   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    0.2981   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    0.3052   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437    0.5182   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -0.5945   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.1566    0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    0.4917    2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -0.3139   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    0.2920    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.4368    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.0489   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    0.7876   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -1.1406    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.6722    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.0982   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -0.6954   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.8964    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    0.9344    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    1.2456   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -0.5274   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.7372    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -0.7914   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -0.3260   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -1.5054   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.1751    3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -0.1444    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.1783    2.2608 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
  7 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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3D SDF for HMDB0040432 (1,1-Dimethoxyheptane)


  Mrv0541 05061311502D          

 11 10  0  0  0  0            999 V2000
    0.6974   -2.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -4.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -4.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -4.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -4.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178   -3.5722    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  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040432

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3

> <INCHI_KEY>
BBMCNYFBAIUERL-UHFFFAOYSA-N

> <FORMULA>
C9H20O2

> <MOLECULAR_WEIGHT>
160.2539

> <EXACT_MASS>
160.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.218123200617104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dimethoxyheptane

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.8323555406666667

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9939465125141527

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
46.580600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethoxyheptane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040432 (1,1-Dimethoxyheptane)

HMDB0040432
     RDKit          3D
1,1-Dimethoxyheptane
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.9268   -0.4082    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -0.1810   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -0.1759    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    0.0616   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.0685   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    0.2981   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    0.3052   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437    0.5182   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -0.5945   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    1.1566    0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    0.4917    2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -0.3139   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    0.2920    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.4368    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.0489   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    0.7876   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -1.1406    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.6722    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.0982   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -0.6954   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -0.8964    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    0.9344    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    1.2456   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -0.5274   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.7372    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -0.7914   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -0.3260   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -1.5054   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.1751    3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -0.1444    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.1783    2.2608 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
  7 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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PDB for HMDB0040432 (1,1-Dimethoxyheptane)

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       1.302  -5.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.383  -8.996   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.879  -6.377   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.830  -7.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.342  -7.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.350  -8.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.863  -8.123   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.871  -9.287   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.367  -6.668   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    2    9                                                       
CONECT   11    3    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0040432 (1,1-Dimethoxyheptane)

COMPND    HMDB0040432
HETATM    1  C1  UNL     1       4.927  -0.408   0.285  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.716  -0.181  -0.590  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.429  -0.176   0.212  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.304   0.062  -0.794  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.014   0.068  -0.003  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.184   0.298  -0.904  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.472   0.305  -0.115  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.544   0.518  -0.974  1.00  0.00           O  
HETATM    9  C8  UNL     1      -4.386  -0.594  -1.037  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.438   1.157   0.962  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.553   0.492   2.181  1.00  0.00           C  
HETATM   12  H1  UNL     1       5.820  -0.314  -0.344  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.968   0.292   1.122  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.840  -1.437   0.706  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.637  -1.049  -1.301  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.766   0.788  -1.121  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.240  -1.141   0.717  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.433   0.672   0.924  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.434   1.098  -1.186  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.314  -0.695  -1.593  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.062  -0.896   0.516  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.098   0.934   0.710  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.039   1.246  -1.463  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.177  -0.527  -1.644  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.589  -0.737   0.302  1.00  0.00           H  
HETATM   26  H15 UNL     1      -4.771  -0.791  -0.030  1.00  0.00           H  
HETATM   27  H16 UNL     1      -5.238  -0.326  -1.695  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.852  -1.505  -1.385  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.524   1.175   3.032  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.442  -0.144   2.248  1.00  0.00           H  
HETATM   31  H20 UNL     1      -1.669  -0.178   2.261  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   10   25
CONECT    8    9
CONECT    9   26   27   28
CONECT   10   11
CONECT   11   29   30   31
END
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SMILES for HMDB0040432 (1,1-Dimethoxyheptane)

CCCCCCC(OC)OC
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INCHI for HMDB0040432 (1,1-Dimethoxyheptane)

InChI=1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1-Dimethoxy-heptaneHMDB
Aldehyde C-7 dimethyl acetalHMDB
Enanthal dimethyl acetalHMDB
FEMA 2541HMDB
Heptaldehyde dimethyl acetalHMDB
Heptanal dimethyl acetalHMDB
Heptanal, dimethyl acetalHMDB
N-Heptanal dimethyl acetalHMDB
Oenanthal dimethyl acetalHMDB
Chemical FormulaC9H20O2
Average Molecular Weight160.2539
Monoisotopic Molecular Weight160.146329884
IUPAC Name1,1-dimethoxyheptane
Traditional Name1,1-dimethoxyheptane
CAS Registry Number10032-05-0
SMILES
CCCCCCC(OC)OC
InChI Identifier
InChI=1S/C9H20O2/c1-4-5-6-7-8-9(10-2)11-3/h9H,4-8H2,1-3H3
InChI KeyBBMCNYFBAIUERL-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point81.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility352.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.550 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP2.53ALOGPS
logP2.83ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity46.58 m³·mol⁻¹ChemAxon
Polarizability20.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.54631661259
DarkChem[M-H]-135.47731661259
DeepCCS[M+H]+141.08330932474
DeepCCS[M-H]-137.98530932474
DeepCCS[M-2H]-174.83330932474
DeepCCS[M+Na]+149.86130932474
AllCCS[M+H]+141.932859911
AllCCS[M+H-H2O]+137.932859911
AllCCS[M+NH4]+145.632859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-141.932859911
AllCCS[M+Na-2H]-144.032859911
AllCCS[M+HCOO]-146.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-DimethoxyheptaneCCCCCCC(OC)OC1262.2Standard polar33892256
1,1-DimethoxyheptaneCCCCCCC(OC)OC1056.2Standard non polar33892256
1,1-DimethoxyheptaneCCCCCCC(OC)OC1035.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxyheptane EI-B (Non-derivatized)splash10-004i-9000000000-7e9df771ae8c3f98881f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxyheptane EI-B (Non-derivatized)splash10-004i-9000000000-7e9df771ae8c3f98881f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxyheptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9200000000-1ecf2457c8a38060439a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxyheptane 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 - 1,1-Dimethoxyheptane 10V, Positive-QTOFsplash10-03di-1900000000-e74b1ef2ea23a7f382ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyheptane 20V, Positive-QTOFsplash10-03di-6900000000-99ed087b3190b4352b572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyheptane 40V, Positive-QTOFsplash10-052f-9000000000-16e21961f825528cab402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyheptane 10V, Negative-QTOFsplash10-0a4i-0900000000-11fc844a542bf1f433082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyheptane 20V, Negative-QTOFsplash10-0a4i-2900000000-f01c6ea94a09da4ec7022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyheptane 40V, Negative-QTOFsplash10-06tb-9400000000-f672839f29643d1417c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyheptane 10V, Positive-QTOFsplash10-0553-9200000000-95d0f40f9724ef60c39a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyheptane 20V, Positive-QTOFsplash10-0a4l-9000000000-e0db9e322d626aa9ae5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyheptane 40V, Positive-QTOFsplash10-052f-9000000000-6b098d48eb9c60624c5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyheptane 10V, Negative-QTOFsplash10-0a6r-1900000000-6d6cf5480349265b94322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyheptane 20V, Negative-QTOFsplash10-0a7i-4900000000-7e743869fd9020c11b1c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyheptane 40V, Negative-QTOFsplash10-0adi-9300000000-ed94ea6d270210a513fa2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB020165
KNApSAcK IDNot Available
Chemspider ID55376
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61453
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .