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Showing metabocard for 1,1-Dimethoxyoctane (HMDB0040267)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:48:08 UTC
Update Date2023-02-21 17:28:05 UTC
HMDB IDHMDB0040267
Secondary Accession Numbers
  • HMDB40267
Metabolite Identification
Common Name1,1-Dimethoxyoctane
Description1,1-Dimethoxyoctane 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-Dimethoxyoctane is a citrus, floral, and green tasting compound. Based on a literature review very few articles have been published on 1,1-Dimethoxyoctane.
Structure
Data?1677000485
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040267 (1,1-Dimethoxyoctane)


  Mrv0541 05061311432D          

 12 11  0  0  0  0            999 V2000
   -0.1127   -3.1044    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
    0.6974   -2.9485    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  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040267 (1,1-Dimethoxyoctane)

HMDB0040267
     RDKit          3D
1,1-Dimethoxyoctane
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.8626    1.3960   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.0033    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.2489    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -1.0007    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -1.7766    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -1.3262   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -0.0817    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    0.0757   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -1.0221    0.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -0.6197    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    0.0866   -1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    1.2071   -2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    1.0792   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    2.5131   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    1.0094   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282    0.3748    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.8761    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -0.0558    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.9003    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -1.6771    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.8395   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -2.1334    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -2.7857   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -2.1707    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -1.3561   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    0.7926   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    0.1237    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374    0.9848    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664   -1.4584    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    0.1054    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.0414    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    1.0866   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.3371   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    2.1446   -1.9246 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
  8 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END
Download

3D SDF for HMDB0040267 (1,1-Dimethoxyoctane)


  Mrv0541 05061311432D          

 12 11  0  0  0  0            999 V2000
   -0.1127   -3.1044    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
    0.6974   -2.9485    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  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040267

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O2/c1-4-5-6-7-8-9-10(11-2)12-3/h10H,4-9H2,1-3H3

> <INCHI_KEY>
BZOOCKAFKVYAOZ-UHFFFAOYSA-N

> <FORMULA>
C10H22O2

> <MOLECULAR_WEIGHT>
174.2805

> <EXACT_MASS>
174.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.041535051701494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dimethoxyoctane

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.2769242056666656

> <ALOGPS_LOGS>
-3.18

> <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>
51.1816

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethoxyoctane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040267 (1,1-Dimethoxyoctane)

HMDB0040267
     RDKit          3D
1,1-Dimethoxyoctane
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.8626    1.3960   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.0033    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.2489    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -1.0007    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -1.7766    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -1.3262   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466   -0.0817    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    0.0757   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -1.0221    0.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -0.6197    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    0.0866   -1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    1.2071   -2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    1.0792   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    2.5131   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    1.0094   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282    0.3748    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.8761    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664   -0.0558    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.9003    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -1.6771    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.8395   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   -2.1334    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -2.7857   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -2.1707    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -1.3561   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    0.7926   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0104    0.1237    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374    0.9848    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664   -1.4584    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    0.1054    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.0414    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    1.0866   -3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.3371   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786    2.1446   -1.9246 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
  8 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END
Download

PDB for HMDB0040267 (1,1-Dimethoxyoctane)

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      -0.210  -5.795   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       1.302  -5.504   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.830  -7.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.342  -7.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.350  -8.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.863  -8.123   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.871  -9.287   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.367  -6.668   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
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   12                                                  
CONECT   11    2   10                                                       
CONECT   12    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0040267 (1,1-Dimethoxyoctane)

COMPND    HMDB0040267
HETATM    1  C1  UNL     1       3.863   1.396  -0.528  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.585   1.003   0.879  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.272   0.249   1.043  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.221  -1.001   0.270  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.984  -1.777   0.395  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.314  -1.326  -0.089  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.947  -0.082   0.369  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.365   0.076  -0.229  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.096  -1.022   0.205  1.00  0.00           O  
HETATM   10  C9  UNL     1      -4.153  -0.620   0.994  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.334   0.087  -1.601  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.888   1.207  -2.175  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.112   1.079  -1.261  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.970   2.513  -0.561  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.854   1.009  -0.907  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.428   0.375   1.240  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.523   1.876   1.566  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.266  -0.056   2.140  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.428   0.900   0.876  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.064  -1.677   0.650  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.488  -0.840  -0.817  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.905  -2.133   1.479  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.203  -2.786  -0.135  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.060  -2.171   0.152  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.340  -1.356  -1.233  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.424   0.793  -0.149  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.010   0.124   1.428  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.837   0.985   0.183  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.766  -1.458   1.365  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.785   0.105   0.421  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.708  -0.041   1.854  1.00  0.00           H  
HETATM   32  H20 UNL     1      -2.797   1.087  -3.283  1.00  0.00           H  
HETATM   33  H21 UNL     1      -3.963   1.337  -1.956  1.00  0.00           H  
HETATM   34  H22 UNL     1      -2.379   2.145  -1.925  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   11   28
CONECT    9   10
CONECT   10   29   30   31
CONECT   11   12
CONECT   12   32   33   34
END
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SMILES for HMDB0040267 (1,1-Dimethoxyoctane)

CCCCCCCC(OC)OC
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INCHI for HMDB0040267 (1,1-Dimethoxyoctane)

InChI=1S/C10H22O2/c1-4-5-6-7-8-9-10(11-2)12-3/h10H,4-9H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1-Dimethoxy-octaneHMDB
1,1-Dimethoxyoctane, 9ciHMDB
C-8 DimethylacetalHMDB
Caprylaldehyde dimethyl acetalHMDB
FEMA 2798HMDB
N-Octanal dimethyl acetalHMDB
Octaldehyde dimethyl acetalHMDB
Octanal dimethyl acetalHMDB, MeSH
Chemical FormulaC10H22O2
Average Molecular Weight174.2805
Monoisotopic Molecular Weight174.161979948
IUPAC Name1,1-dimethoxyoctane
Traditional Name1,1-dimethoxyoctane
CAS Registry Number10022-28-3
SMILES
CCCCCCCC(OC)OC
InChI Identifier
InChI=1S/C10H22O2/c1-4-5-6-7-8-9-10(11-2)12-3/h10H,4-9H2,1-3H3
InChI KeyBZOOCKAFKVYAOZ-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 Point185.00 to 188.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.854The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.02ALOGPS
logP3.28ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.18 m³·mol⁻¹ChemAxon
Polarizability22.04 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]+142.21531661259
DarkChem[M-H]-139.80131661259
DeepCCS[M+H]+143.67930932474
DeepCCS[M-H]-140.07830932474
DeepCCS[M-2H]-177.33730932474
DeepCCS[M+Na]+152.61830932474
AllCCS[M+H]+146.332859911
AllCCS[M+H-H2O]+142.432859911
AllCCS[M+NH4]+149.832859911
AllCCS[M+Na]+150.932859911
AllCCS[M-H]-146.332859911
AllCCS[M+Na-2H]-148.232859911
AllCCS[M+HCOO]-150.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-DimethoxyoctaneCCCCCCCC(OC)OC1365.5Standard polar33892256
1,1-DimethoxyoctaneCCCCCCCC(OC)OC1154.3Standard non polar33892256
1,1-DimethoxyoctaneCCCCCCCC(OC)OC1134.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxyoctane EI-B (Non-derivatized)splash10-004i-9000000000-62ad737f1553395446222017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Dimethoxyoctane EI-B (Non-derivatized)splash10-004i-9000000000-62ad737f1553395446222018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxyoctane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9200000000-42ac792a1c856f9d71292017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxyoctane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethoxyoctane 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-Dimethoxyoctane 10V, Positive-QTOFsplash10-004i-1900000000-48e92a8fba337e7c78e02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyoctane 20V, Positive-QTOFsplash10-004i-6900000000-40a9462a0e11161b40352016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyoctane 40V, Positive-QTOFsplash10-052f-9000000000-eb7c0ebf27e65896905b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyoctane 10V, Negative-QTOFsplash10-00di-0900000000-c28e7c78be8a28a276572016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyoctane 20V, Negative-QTOFsplash10-00di-1900000000-a3ac3c3b4aa90426b69f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyoctane 40V, Negative-QTOFsplash10-06tf-8900000000-701e25d7385301da936a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyoctane 10V, Positive-QTOFsplash10-0a4m-9400000000-0580c290d6fe0928a9102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyoctane 20V, Positive-QTOFsplash10-0abl-9000000000-50e218f0e7e934c5e3d12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyoctane 40V, Positive-QTOFsplash10-0a4l-9000000000-785a230fcdb61d2536652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyoctane 10V, Negative-QTOFsplash10-00di-0900000000-c1141cff60e264a5fbe82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyoctane 20V, Negative-QTOFsplash10-00di-1900000000-6a1330bd18294e464b7d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethoxyoctane 40V, Negative-QTOFsplash10-0ab9-9200000000-c27d1978bebcbc46abe92021-09-22Wishart 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 IDFDB019985
KNApSAcK IDNot Available
Chemspider ID55356
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61431
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009151
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.. .