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

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 02:57:31 UTC
Update Date2023-02-21 17:28:38 UTC
HMDB IDHMDB0041288
Secondary Accession Numbers
  • HMDB41288
Metabolite Identification
Common Name2-Butyl-1-octanol
Description2-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
Data?1677000518
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv0541 05061312322D          

 13 12  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.2211    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  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

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

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


  Mrv0541 05061312322D          

 13 12  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.2211    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  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041288

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C12H26O

> <MOLECULAR_WEIGHT>
186.3342

> <EXACT_MASS>
186.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.325868037452445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butyloctan-1-ol

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.282275427333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.6815592576276

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6258859807136874

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
58.8135

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyloctanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

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

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

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

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

CCCCCCC(CO)CCCC
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INCHI for HMDB0041288 (2-Butyl-1-octanol)

InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Butyloctan-1-olChEBI
2-ButyloctanolChEBI
2-Butyloctyl alcoholChEBI
5-(Hydroxymethyl)undecaneChEBI
ButyloctanolChEBI
(+-)-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)ThiazoleHMDB
(+-)-TetramisoleHMDB
(-)-Tetramisole hydrochlorideHMDB
(.+-.)-tetramisoleHMDB
2,3,5,6-tetrahydro-6-Phenyl-(+-)-imidazo(2,1-b)thiazoleHMDB
2,3,5,6-tetrahydro-6-Phenyl-(S)-imidazo[2,1-b]thiazoleHMDB
2,3,5,6-tetrahydro-6-Phenyl-imidazo(2,1-b)thiazoleHMDB
2,3,5,6-tetrahydro-6-Phenyl-imidazo[2,1-b]thiazoleHMDB
5-HydroxymethylundecaneHMDB
6-Phenyl-2,3,5,6-tetrahydro-imidazo[2,1-b]thiazoleHMDB
6-Phenyl-2,3,5,6-tetrahydroimidazo(2,1-b)thiazoleHMDB
DexamisoleHMDB
DL-2,3,5,6-tetrahydro-6-phenylimidazo(2,1-b)ThiazoleHMDB
DL-TetramisolHMDB
DL-TetramisoleHMDB
Isododecyl alcoholHMDB
KetraxHMDB
Michel xo-150-12HMDB
Nilverm baseHMDB
Phenyl imidothiazoleHMDB
TetramisolHMDB
TetramisoleHMDB
Tetramisole hydrochlorideHMDB
TetramisoloHMDB
TetramisolumHMDB
Chemical FormulaC12H26O
Average Molecular Weight186.3342
Monoisotopic Molecular Weight186.198365454
IUPAC Name2-butyloctan-1-ol
Traditional Namebutyloctanol
CAS Registry Number3913-02-8
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 KeyXMVBHZBLHNOQON-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point145.00 to 149.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16.18 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.759 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0067 g/LALOGPS
logP5.36ALOGPS
logP4.28ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)17.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.81 m³·mol⁻¹ChemAxon
Polarizability25.33 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]+145.25731661259
DarkChem[M-H]-144.42131661259
DeepCCS[M+H]+154.46830932474
DeepCCS[M-H]-150.78230932474
DeepCCS[M-2H]-188.39430932474
DeepCCS[M+Na]+163.95530932474
AllCCS[M+H]+151.432859911
AllCCS[M+H-H2O]+147.732859911
AllCCS[M+NH4]+154.932859911
AllCCS[M+Na]+155.932859911
AllCCS[M-H]-153.532859911
AllCCS[M+Na-2H]-155.232859911
AllCCS[M+HCOO]-157.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Butyl-1-octanolCCCCCCC(CO)CCCC1953.9Standard polar33892256
2-Butyl-1-octanolCCCCCCC(CO)CCCC1417.6Standard non polar33892256
2-Butyl-1-octanolCCCCCCC(CO)CCCC1397.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Butyl-1-octanol,1TMS,isomer #1CCCCCCC(CCCC)CO[Si](C)(C)C1451.7Semi standard non polar33892256
2-Butyl-1-octanol,1TBDMS,isomer #1CCCCCCC(CCCC)CO[Si](C)(C)C(C)(C)C1655.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-1-octanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pec-6900000000-9c6bc97abf387104e4742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-1-octanol GC-MS (1 TMS) - 70eV, Positivesplash10-0uk9-9560000000-a0de6e23f8eefc78322c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-1-octanol 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 - 2-Butyl-1-octanol 10V, Positive-QTOFsplash10-00kr-0900000000-b6774061a140b1c1893b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 20V, Positive-QTOFsplash10-014r-4900000000-dd18fab509f387aaed1f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 40V, Positive-QTOFsplash10-06r6-9400000000-283cc153f7438b2534d52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 10V, Negative-QTOFsplash10-000i-0900000000-5c445c22c7bf205a8f262015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 20V, Negative-QTOFsplash10-052r-0900000000-17504d0765256749d08d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 40V, Negative-QTOFsplash10-0a4r-4900000000-60f755c86efbe49fafee2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 10V, Negative-QTOFsplash10-000i-0900000000-f160c913680faee2a8532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 20V, Negative-QTOFsplash10-000i-0900000000-1254c5803b08390ef9e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 40V, Negative-QTOFsplash10-0a6s-9500000000-e7796a09d4a4fba96f5f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 10V, Positive-QTOFsplash10-000i-9500000000-c6b5a66e110712b436c52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 20V, Positive-QTOFsplash10-0a4u-9100000000-a59b4df135de2850fc912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1-octanol 40V, Positive-QTOFsplash10-052f-9000000000-a59cd3cc7c06ca7aa1b72021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Breath
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021205
KNApSAcK IDC00055443
Chemspider ID18651
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19800
PDB IDNot Available
ChEBI ID84235
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1369261
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.