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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:59 UTC

Update Date

2022-03-07 03:17:48 UTC

HMDB ID

HMDB0061856

Secondary Accession Numbers

HMDB61856

Metabolite Identification

Common Name

1,1'-Oxybisoctane

Description

1,1'-Oxybisoctane, also known as N-dioctyl ether, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 1,1'-Oxybisoctane is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0061856
     RDKit          3D
1,1'-Oxybisoctane
 51 50  0  0  0  0  0  0  0  0999 V2000
    7.2678   -0.7090   -2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -0.5540   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672   -0.4118   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -0.2808    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    0.9318   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    1.0821    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.1358    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    0.0899    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -1.0099    0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -0.8894    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.2997    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.3013    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    1.4579    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    1.4633    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    0.2040   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718    0.2833   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407   -0.9176   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -0.8508   -3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    0.2243   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673   -1.5670   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445   -1.3881   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    0.3649   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -1.2883    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    0.5296   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -1.2114    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -0.2434    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    1.8662    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    0.8753   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    2.0220    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    1.1183    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.0603    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -0.3226   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    1.0483    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    0.1863    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -1.7822    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.7410    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.2689    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    0.1811    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -0.6820    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    0.3626    3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423    1.4703    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    2.3873    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    1.5133   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    2.3481    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108    0.1278    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -0.6603    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5244    1.1748   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    0.4190   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2558   -1.3741   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020   -1.6576   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3412   -0.6776   -2.8883 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
M  END

  Mrv0541 10081412332D          

 17 16  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061856

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H34O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

> <INCHI_KEY>
NKJOXAZJBOMXID-UHFFFAOYSA-N

> <FORMULA>
C16H34O

> <MOLECULAR_WEIGHT>
242.4406

> <EXACT_MASS>
242.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48164705271009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(octyloxy)octane

> <ALOGPS_LOGP>
7.90

> <JCHEM_LOGP>
6.328896784333332

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122647426158926

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
77.56769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antar

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061856
     RDKit          3D
1,1'-Oxybisoctane
 51 50  0  0  0  0  0  0  0  0999 V2000
    7.2678   -0.7090   -2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -0.5540   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672   -0.4118   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -0.2808    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    0.9318   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    1.0821    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.1358    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    0.0899    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -1.0099    0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -0.8894    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.2997    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.3013    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    1.4579    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    1.4633    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    0.2040   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718    0.2833   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407   -0.9176   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -0.8508   -3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    0.2243   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673   -1.5670   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445   -1.3881   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    0.3649   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -1.2883    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    0.5296   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -1.2114    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -0.2434    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    1.8662    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    0.8753   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    2.0220    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    1.1183    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.0603    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -0.3226   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    1.0483    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    0.1863    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -1.7822    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.7410    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.2689    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    0.1811    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -0.6820    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    0.3626    3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423    1.4703    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    2.3873    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    1.5133   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    2.3481    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108    0.1278    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -0.6603    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5244    1.1748   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    0.4190   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2558   -1.3741   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020   -1.6576   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3412   -0.6776   -2.8883 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.305  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.972  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.638  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.304  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.970  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0061856
HETATM    1  C1  UNL     1       7.268  -0.709  -2.498  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.916  -0.554  -1.809  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.167  -0.412  -0.331  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.846  -0.281   0.384  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.126   0.932  -0.108  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.825   1.082   0.642  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.976  -0.136   0.397  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.665   0.090   1.162  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.138  -1.010   0.958  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.322  -0.889   1.643  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.121   0.300   1.207  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.417   0.301   2.031  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.296   1.458   1.676  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.713   1.463   0.232  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.488   0.204  -0.130  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.872   0.283  -1.592  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.641  -0.918  -2.040  1.00  0.00           C  
HETATM   18  H1  UNL     1       7.032  -0.851  -3.583  1.00  0.00           H  
HETATM   19  H2  UNL     1       7.821   0.224  -2.397  1.00  0.00           H  
HETATM   20  H3  UNL     1       7.767  -1.567  -2.051  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.245  -1.388  -2.000  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.484   0.365  -2.262  1.00  0.00           H  
HETATM   23  H6  UNL     1       6.691  -1.288   0.089  1.00  0.00           H  
HETATM   24  H7  UNL     1       6.730   0.530  -0.105  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.253  -1.211   0.220  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.076  -0.243   1.465  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.699   1.866   0.023  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.912   0.875  -1.207  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.303   2.022   0.395  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.113   1.118   1.735  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.400  -1.060   0.852  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.813  -0.323  -0.664  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.244   1.048   0.802  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.903   0.186   2.235  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.979  -1.782   1.510  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.090  -0.741   2.736  1.00  0.00           H  
HETATM   37  H20 UNL     1      -1.615   1.269   1.376  1.00  0.00           H  
HETATM   38  H21 UNL     1      -2.352   0.181   0.134  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.887  -0.682   1.873  1.00  0.00           H  
HETATM   40  H23 UNL     1      -3.177   0.363   3.111  1.00  0.00           H  
HETATM   41  H24 UNL     1      -5.142   1.470   2.374  1.00  0.00           H  
HETATM   42  H25 UNL     1      -3.673   2.387   1.818  1.00  0.00           H  
HETATM   43  H26 UNL     1      -3.795   1.513  -0.387  1.00  0.00           H  
HETATM   44  H27 UNL     1      -5.370   2.348   0.025  1.00  0.00           H  
HETATM   45  H28 UNL     1      -6.411   0.128   0.467  1.00  0.00           H  
HETATM   46  H29 UNL     1      -4.823  -0.660   0.063  1.00  0.00           H  
HETATM   47  H30 UNL     1      -6.524   1.175  -1.712  1.00  0.00           H  
HETATM   48  H31 UNL     1      -4.927   0.419  -2.158  1.00  0.00           H  
HETATM   49  H32 UNL     1      -7.256  -1.374  -1.251  1.00  0.00           H  
HETATM   50  H33 UNL     1      -5.902  -1.658  -2.460  1.00  0.00           H  
HETATM   51  H34 UNL     1      -7.341  -0.678  -2.888  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   49   50   51
END

HMDB0061856
     RDKit          3D
1,1'-Oxybisoctane
 51 50  0  0  0  0  0  0  0  0999 V2000
    7.2678   -0.7090   -2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -0.5540   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672   -0.4118   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -0.2808    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    0.9318   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    1.0821    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -0.1358    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    0.0899    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -1.0099    0.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -0.8894    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.2997    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.3013    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    1.4579    1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    1.4633    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    0.2040   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718    0.2833   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407   -0.9176   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -0.8508   -3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    0.2243   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673   -1.5670   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445   -1.3881   -2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837    0.3649   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -1.2883    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    0.5296   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -1.2114    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -0.2434    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    1.8662    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    0.8753   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    2.0220    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    1.1183    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -1.0603    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -0.3226   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    1.0483    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    0.1863    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -1.7822    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.7410    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.2689    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    0.1811    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875   -0.6820    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    0.3626    3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423    1.4703    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    2.3873    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    1.5133   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    2.3481    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108    0.1278    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235   -0.6603    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5244    1.1748   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    0.4190   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2558   -1.3741   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020   -1.6576   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3412   -0.6776   -2.8883 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Dioctyl ether	HMDB

Chemical Formula

C₁₆H₃₄O

Average Molecular Weight

242.4406

Monoisotopic Molecular Weight

242.26096571

IUPAC Name

1-(octyloxy)octane

Traditional Name

antar

CAS Registry Number

Not Available

SMILES

CCCCCCCCOCCCCCCCC

InChI Identifier

InChI=1S/C16H34O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

InChI Key

NKJOXAZJBOMXID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Source

Exogenous

Exogenous (HMDB: HMDB0061856)

Process

Not Available

Role

Not Available

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	6.3e-05 g/L	ALOGPS
logP	7.9	ALOGPS
logP	6.33	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	77.57 m³·mol⁻¹	ChemAxon
Polarizability	34.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	161.585	31661259
DarkChem	[M-H]-	161.521	31661259
DeepCCS	[M+H]+	167.35	30932474
DeepCCS	[M-H]-	163.33	30932474
DeepCCS	[M-2H]-	201.08	30932474
DeepCCS	[M+Na]+	176.742	30932474
AllCCS	[M+H]+	170.4	32859911
AllCCS	[M+H-H2O]+	167.4	32859911
AllCCS	[M+NH4]+	173.1	32859911
AllCCS	[M+Na]+	173.9	32859911
AllCCS	[M-H]-	169.3	32859911
AllCCS	[M+Na-2H]-	170.6	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1'-Oxybisoctane	CCCCCCCCOCCCCCCCC	1785.8	Standard polar	33892256
1,1'-Oxybisoctane	CCCCCCCCOCCCCCCCC	1686.5	Standard non polar	33892256
1,1'-Oxybisoctane	CCCCCCCCOCCCCCCCC	1650.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Oxybisoctane GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-7910000000-b99f8a0ade3693273da8	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Oxybisoctane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Oxybisoctane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 10V, Negative-QTOF	splash10-0006-0190000000-187d9b4ef2ef1466a2a1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 20V, Negative-QTOF	splash10-0006-1690000000-6900ba5118400a841c3d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 40V, Negative-QTOF	splash10-01ta-8900000000-7be30aada5c77ee1fa9c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 10V, Negative-QTOF	splash10-0006-0290000000-479bea06ea8a8b707f45	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 20V, Negative-QTOF	splash10-0006-0190000000-986a6b027e640fa2445a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 40V, Negative-QTOF	splash10-056r-7900000000-c8b28f78e415eb5e76dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 10V, Positive-QTOF	splash10-0006-0190000000-1123ab0b1f3a217efa02	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 20V, Positive-QTOF	splash10-03dl-3940000000-6260648df5d05281185b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 40V, Positive-QTOF	splash10-06r6-9300000000-c00bc835254c454bda5c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 10V, Positive-QTOF	splash10-001l-7960000000-dc1ee9a9435d83a37ecf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 20V, Positive-QTOF	splash10-0a4i-9300000000-dadc561642375c73e057	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Oxybisoctane 40V, Positive-QTOF	splash10-0a4l-9000000000-37b7aca951ba8cc0a4e5	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12399

PDB ID

Not Available

ChEBI ID

88651

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

Guo QW, Zhang M, Wang W, Yang ZZ, Wu DL: [Research on Fenton treatment of the biochemical processes effluent of bamboo industry wastewater]. Huan Jing Ke Xue. 2013 Jun;34(6):2283-9. [PubMed:23947045 ]

Showing metabocard for 1,1'-Oxybisoctane (HMDB0061856)

MOL for HMDB0061856 (1,1'-Oxybisoctane)

3D MOL for HMDB0061856 (1,1'-Oxybisoctane)

3D SDF for HMDB0061856 (1,1'-Oxybisoctane)

3D-SDF for HMDB0061856 (1,1'-Oxybisoctane)

PDB for HMDB0061856 (1,1'-Oxybisoctane)

3D PDB for HMDB0061856 (1,1'-Oxybisoctane)

SMILES for HMDB0061856 (1,1'-Oxybisoctane)

INCHI for HMDB0061856 (1,1'-Oxybisoctane)

Structure for HMDB0061856 (1,1'-Oxybisoctane)

3D Structure for HMDB0061856 (1,1'-Oxybisoctane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra