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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 02:57:31 UTC

Update Date

2023-02-21 17:28:38 UTC

HMDB ID

HMDB0041288

Secondary Accession Numbers

HMDB41288

Metabolite Identification

Common Name

2-Butyl-1-octanol

Description

2-Butyl-1-octanol, also known as 2-butyloctyl alcohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2-butyl-1-octanol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on 2-Butyl-1-octanol.

Structure

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

HMDB0041288
     RDKit          3D
2-Butyl-1-octanol
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.9100    1.6357   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    0.7714   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    1.3609    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.5983    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -0.8153    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.7000    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -1.5015    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577   -2.6971    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523   -3.8252    1.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -0.2454    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    0.1981   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.5174   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    1.9353   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    1.3667    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275    1.4212   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    2.6834   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -0.2608    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    0.7030   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.3438    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    2.4141    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    1.1468    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    0.5816   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.8815    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -1.2629   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -2.7857    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -1.7984   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.7464    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -2.7181   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -2.6661    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623   -4.6329    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.5936    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.4398    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.2857   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -0.5123   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    2.2984    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.3431    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    1.6982   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    3.0547   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    1.5381   -1.7350 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
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
M  END

HMDB0041288
     RDKit          3D
2-Butyl-1-octanol
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.9100    1.6357   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    0.7714   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    1.3609    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.5983    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -0.8153    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.7000    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -1.5015    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577   -2.6971    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523   -3.8252    1.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -0.2454    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    0.1981   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.5174   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    1.9353   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    1.3667    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275    1.4212   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    2.6834   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -0.2608    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    0.7030   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.3438    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    2.4141    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    1.1468    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    0.5816   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.8815    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -1.2629   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -2.7857    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -1.7984   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.7464    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -2.7181   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -2.6661    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623   -4.6329    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.5936    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.4398    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.2857   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -0.5123   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    2.2984    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.3431    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    1.6982   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    3.0547   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    1.5381   -1.7350 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
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  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       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.163  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.829  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.828  -0.357   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.495   0.413   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    9                                                       
CONECT    7    5    8                                                       
CONECT    8    7   10                                                       
CONECT    9    6   12                                                       
CONECT   10    8   12                                                       
CONECT   11   12   13                                                       
CONECT   12    9   10   11                                                  
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0041288
HETATM    1  C1  UNL     1      -4.910   1.636  -0.070  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.686   0.771  -0.357  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.517   1.361   0.386  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.226   0.598   0.164  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.360  -0.815   0.626  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.199  -1.700   0.500  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.055  -1.502   1.197  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.958  -2.697   0.756  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.252  -3.825   1.173  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.816  -0.245   1.147  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.262   0.198  -0.230  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.031   1.517  -0.125  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.461   1.935  -1.494  1.00  0.00           C  
HETATM   14  H1  UNL     1      -5.224   1.367   0.975  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.727   1.421  -0.772  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.582   2.683  -0.116  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.865  -0.261   0.054  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.512   0.703  -1.443  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.785   1.344   1.475  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.347   2.414   0.069  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.365   1.147   0.556  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.108   0.582  -0.967  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.859  -0.881   1.635  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.165  -1.263  -0.053  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.516  -2.786   0.711  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.049  -1.798  -0.620  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.886  -1.746   2.296  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.998  -2.718  -0.335  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.914  -2.666   1.274  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.462  -4.633   0.671  1.00  0.00           H  
HETATM   31  H18 UNL     1       1.441   0.594   1.751  1.00  0.00           H  
HETATM   32  H19 UNL     1       2.843  -0.440   1.671  1.00  0.00           H  
HETATM   33  H20 UNL     1       1.395   0.286  -0.875  1.00  0.00           H  
HETATM   34  H21 UNL     1       3.008  -0.512  -0.656  1.00  0.00           H  
HETATM   35  H22 UNL     1       2.377   2.298   0.285  1.00  0.00           H  
HETATM   36  H23 UNL     1       3.935   1.343   0.493  1.00  0.00           H  
HETATM   37  H24 UNL     1       2.720   1.698  -2.283  1.00  0.00           H  
HETATM   38  H25 UNL     1       3.607   3.055  -1.460  1.00  0.00           H  
HETATM   39  H26 UNL     1       4.482   1.538  -1.735  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   10   27
CONECT    8    9   28   29
CONECT    9   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   37   38   39
END

HMDB0041288
     RDKit          3D
2-Butyl-1-octanol
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.9100    1.6357   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    0.7714   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    1.3609    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    0.5983    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -0.8153    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.7000    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -1.5015    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577   -2.6971    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523   -3.8252    1.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -0.2454    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    0.1981   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.5174   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    1.9353   -1.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    1.3667    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7275    1.4212   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    2.6834   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -0.2608    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124    0.7030   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.3438    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    2.4141    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    1.1468    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    0.5816   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595   -0.8815    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -1.2629   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -2.7857    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -1.7984   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.7464    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -2.7181   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143   -2.6661    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623   -4.6329    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.5936    1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.4398    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.2857   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -0.5123   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769    2.2984    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.3431    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    1.6982   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    3.0547   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    1.5381   -1.7350 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
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Butyloctan-1-ol	ChEBI
2-Butyloctanol	ChEBI
2-Butyloctyl alcohol	ChEBI
5-(Hydroxymethyl)undecane	ChEBI
Butyloctanol	ChEBI
(+-)-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)Thiazole	HMDB
(+-)-Tetramisole	HMDB
(-)-Tetramisole hydrochloride	HMDB
(.+-.)-tetramisole	HMDB
2,3,5,6-tetrahydro-6-Phenyl-(+-)-imidazo(2,1-b)thiazole	HMDB
2,3,5,6-tetrahydro-6-Phenyl-(S)-imidazo[2,1-b]thiazole	HMDB
2,3,5,6-tetrahydro-6-Phenyl-imidazo(2,1-b)thiazole	HMDB
2,3,5,6-tetrahydro-6-Phenyl-imidazo[2,1-b]thiazole	HMDB
5-Hydroxymethylundecane	HMDB
6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazole	HMDB
6-Phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)thiazole	HMDB
Dexamisole	HMDB
DL-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)Thiazole	HMDB
DL-Tetramisol	HMDB
DL-Tetramisole	HMDB
Isododecyl alcohol	HMDB
Ketrax	HMDB
Michel xo-150-12	HMDB
Nilverm base	HMDB
Phenyl imidothiazole	HMDB
Tetramisol	HMDB
Tetramisole	HMDB
Tetramisole hydrochloride	HMDB
Tetramisolo	HMDB
Tetramisolum	HMDB

Chemical Formula

C₁₂H₂₆O

Average Molecular Weight

186.3342

Monoisotopic Molecular Weight

186.198365454

IUPAC Name

2-butyloctan-1-ol

Traditional Name

butyloctanol

CAS Registry Number

3913-02-8

SMILES

CCCCCCC(CO)CCCC

InChI Identifier

InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3

InChI Key

XMVBHZBLHNOQON-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:84235 )
alkyl alcohol (CHEBI:84235 )
fatty alcohol (CHEBI:84235 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Breath (PMID: 24086492)
Urine (HMDB: HMDB0041288)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041288)

Source

Endogenous

Endogenous (HMDB: HMDB0041288)

Plant

Plant (HMDB: HMDB0041288)

Animal

Animal (HMDB: HMDB0041288)

Exogenous

Food

Food (HMDB: HMDB0041288)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0041288)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041288)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041288)

Lipid metabolism pathway (HMDB: HMDB0041288)

Cellular process

Cell signaling (HMDB: HMDB0041288)

Biochemical process

Lipid transport (HMDB: HMDB0041288)

Role

Biological role

Energy source (HMDB: HMDB0041288)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041288)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	145.00 to 149.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	16.18 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.759 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0067 g/L	ALOGPS
logP	5.36	ALOGPS
logP	4.28	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	17.68	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	58.81 m³·mol⁻¹	ChemAxon
Polarizability	25.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.257	31661259
DarkChem	[M-H]-	144.421	31661259
DeepCCS	[M+H]+	154.468	30932474
DeepCCS	[M-H]-	150.782	30932474
DeepCCS	[M-2H]-	188.394	30932474
DeepCCS	[M+Na]+	163.955	30932474
AllCCS	[M+H]+	151.4	32859911
AllCCS	[M+H-H2O]+	147.7	32859911
AllCCS	[M+NH4]+	154.9	32859911
AllCCS	[M+Na]+	155.9	32859911
AllCCS	[M-H]-	153.5	32859911
AllCCS	[M+Na-2H]-	155.2	32859911
AllCCS	[M+HCOO]-	157.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.94 minutes	32390414
Predicted by Siyang on May 30, 2022	18.7894 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.49 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2514.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	592.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	219.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	338.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	446.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	858.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	777.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1662.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	516.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1706.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	583.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	448.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	565.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	488.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Butyl-1-octanol	CCCCCCC(CO)CCCC	1953.9	Standard polar	33892256
2-Butyl-1-octanol	CCCCCCC(CO)CCCC	1417.6	Standard non polar	33892256
2-Butyl-1-octanol	CCCCCCC(CO)CCCC	1397.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Butyl-1-octanol,1TMS,isomer #1	CCCCCCC(CCCC)CO[Si](C)(C)C	1451.7	Semi standard non polar	33892256
2-Butyl-1-octanol,1TBDMS,isomer #1	CCCCCCC(CCCC)CO[Si](C)(C)C(C)(C)C	1655.0	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 - 2-Butyl-1-octanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pec-6900000000-9c6bc97abf387104e474	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-1-octanol GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-9560000000-a0de6e23f8eefc78322c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butyl-1-octanol 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 - 2-Butyl-1-octanol 10V, Positive-QTOF	splash10-00kr-0900000000-b6774061a140b1c1893b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 20V, Positive-QTOF	splash10-014r-4900000000-dd18fab509f387aaed1f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 40V, Positive-QTOF	splash10-06r6-9400000000-283cc153f7438b2534d5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 10V, Negative-QTOF	splash10-000i-0900000000-5c445c22c7bf205a8f26	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 20V, Negative-QTOF	splash10-052r-0900000000-17504d0765256749d08d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 40V, Negative-QTOF	splash10-0a4r-4900000000-60f755c86efbe49fafee	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 10V, Negative-QTOF	splash10-000i-0900000000-f160c913680faee2a853	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 20V, Negative-QTOF	splash10-000i-0900000000-1254c5803b08390ef9e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 40V, Negative-QTOF	splash10-0a6s-9500000000-e7796a09d4a4fba96f5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 10V, Positive-QTOF	splash10-000i-9500000000-c6b5a66e110712b436c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 20V, Positive-QTOF	splash10-0a4u-9100000000-a59b4df135de2850fc91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 40V, Positive-QTOF	splash10-052f-9000000000-a59cd3cc7c06ca7aa1b7	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Breath
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24086492	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	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

FDB021205

KNApSAcK ID

C00055443

Chemspider ID

18651

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19800

PDB ID

Not Available

ChEBI ID

84235

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1369261

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Butyl-1-octanol (HMDB0041288)

MOL for HMDB0041288 (2-Butyl-1-octanol)

3D MOL for HMDB0041288 (2-Butyl-1-octanol)

3D SDF for HMDB0041288 (2-Butyl-1-octanol)

3D-SDF for HMDB0041288 (2-Butyl-1-octanol)

PDB for HMDB0041288 (2-Butyl-1-octanol)

3D PDB for HMDB0041288 (2-Butyl-1-octanol)

SMILES for HMDB0041288 (2-Butyl-1-octanol)

INCHI for HMDB0041288 (2-Butyl-1-octanol)

Structure for HMDB0041288 (2-Butyl-1-octanol)

3D Structure for HMDB0041288 (2-Butyl-1-octanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra