Hmdb loader

Showing metabocard for 2,2,9-Trimethyldecane (HMDB0030314)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:04 UTC
Update Date2022-03-07 02:52:30 UTC
HMDB IDHMDB0030314
Secondary Accession Numbers
  • HMDB30314
Metabolite Identification
Common Name2,2,9-Trimethyldecane
Description2,2,9-Trimethyldecane, also known as (C16-C18) alkyl alcohol or cetyl-stearyl alcohol, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review a small amount of articles have been published on 2,2,9-Trimethyldecane.
Structure
Data?1563861967
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030314 (2,2,9-Trimethyldecane)


  Mrv0541 05061305092D          

 13 12  0  0  0  0            999 V2000
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  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  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030314 (2,2,9-Trimethyldecane)

HMDB0030314
     RDKit          3D
2,2,9-Trimethyldecane
 41 40  0  0  0  0  0  0  0  0999 V2000
    4.8708    0.4185    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.0213    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    0.8780   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    0.0870    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -0.3369   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -0.3234   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -1.2293    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -1.1558    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    0.1870    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    0.2030    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -0.2160   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -0.7149    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    1.6082    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    1.1635    2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -0.5007    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    0.8481    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659   -1.0377    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    0.3132   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    1.2641   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.7468   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    1.1546    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.4950    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.3933   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -1.3385   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -0.6131   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.7165   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -2.3114    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -0.9331    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -1.9122    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -1.5295   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    0.5383    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.9230   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    0.1132   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025    0.2712   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -1.2993   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -1.7826    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -0.4724    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -0.5645    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    1.6533    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    1.9556   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    2.3086    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 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
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END
Download

3D SDF for HMDB0030314 (2,2,9-Trimethyldecane)


  Mrv0541 05061305092D          

 13 12  0  0  0  0            999 V2000
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  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  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030314

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H28/c1-12(2)10-8-6-7-9-11-13(3,4)5/h12H,6-11H2,1-5H3

> <INCHI_KEY>
OFKVGIOPPPBWSB-UHFFFAOYSA-N

> <FORMULA>
C13H28

> <MOLECULAR_WEIGHT>
184.3614

> <EXACT_MASS>
184.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.107069905725616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,9-trimethyldecane

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
5.783497865333333

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
61.384499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,9-trimethyldecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030314 (2,2,9-Trimethyldecane)

HMDB0030314
     RDKit          3D
2,2,9-Trimethyldecane
 41 40  0  0  0  0  0  0  0  0999 V2000
    4.8708    0.4185    1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.0213    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    0.8780   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    0.0870    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -0.3369   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -0.3234   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -1.2293    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -1.1558    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    0.1870    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553    0.2030    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -0.2160   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -0.7149    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    1.6082    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    1.1635    2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -0.5007    2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    0.8481    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659   -1.0377    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    0.3132   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    1.2641   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.7468   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    1.1546    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.4950    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.3933   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -1.3385   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -0.6131   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    0.7165   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -2.3114    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -0.9331    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -1.9122    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -1.5295   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    0.5383    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178    0.9230   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    0.1132   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0025    0.2712   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -1.2993   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -1.7826    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -0.4724    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -0.5645    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    1.6533    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    1.9556   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    2.3086    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 10 12  1  0
 10 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 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
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
M  END
Download

PDB for HMDB0030314 (2,2,9-Trimethyldecane)

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      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.955  -1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.715  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.151  -2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.389  -4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.619  -3.437   0.000  0.00  0.00           C+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   13                                                            
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12    1    2   10                                                  
CONECT   13    3    4    5   11                                             
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0030314 (2,2,9-Trimethyldecane)

COMPND    HMDB0030314
HETATM    1  C1  UNL     1       4.871   0.419   1.864  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.231   0.021   0.576  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.670   0.878  -0.574  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.702   0.087   0.652  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.199  -0.337  -0.707  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.692  -0.323  -0.790  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.036  -1.229   0.184  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.455  -1.156   0.012  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.055   0.187   0.227  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.555   0.203   0.056  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.000  -0.216  -1.303  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.202  -0.715   1.077  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.059   1.608   0.320  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.285   1.163   2.447  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.089  -0.501   2.452  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.880   0.848   1.610  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.466  -1.038   0.312  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.669   0.313  -1.549  1.00  0.00           H  
HETATM   19  H6  UNL     1       5.706   1.264  -0.459  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.005   1.747  -0.726  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.455   1.155   0.825  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.299  -0.495   1.480  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.579   0.393  -1.450  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.578  -1.338  -0.994  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.402  -0.613  -1.818  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.353   0.717  -0.599  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.309  -2.311   0.033  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.274  -0.933   1.247  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.919  -1.912   0.713  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.665  -1.529  -1.021  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.818   0.538   1.251  1.00  0.00           H  
HETATM   32  H19 UNL     1      -1.618   0.923  -0.480  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.357   0.113  -2.123  1.00  0.00           H  
HETATM   34  H21 UNL     1      -5.002   0.271  -1.484  1.00  0.00           H  
HETATM   35  H22 UNL     1      -4.193  -1.299  -1.312  1.00  0.00           H  
HETATM   36  H23 UNL     1      -4.135  -1.783   0.745  1.00  0.00           H  
HETATM   37  H24 UNL     1      -5.302  -0.472   1.047  1.00  0.00           H  
HETATM   38  H25 UNL     1      -3.786  -0.565   2.095  1.00  0.00           H  
HETATM   39  H26 UNL     1      -4.681   1.653   1.241  1.00  0.00           H  
HETATM   40  H27 UNL     1      -4.730   1.956  -0.505  1.00  0.00           H  
HETATM   41  H28 UNL     1      -3.217   2.309   0.483  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   12   13
CONECT   11   33   34   35
CONECT   12   36   37   38
CONECT   13   39   40   41
END
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SMILES for HMDB0030314 (2,2,9-Trimethyldecane)

CC(C)CCCCCCC(C)(C)C
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INCHI for HMDB0030314 (2,2,9-Trimethyldecane)

InChI=1S/C13H28/c1-12(2)10-8-6-7-9-11-13(3,4)5/h12H,6-11H2,1-5H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(C16-C18) Alkyl alcoholHMDB
(C16-C18)-Alkyl alcoholHMDB
1-Octadecanol, mixed with 1-hexadecanolHMDB
C16-18 AlcoholsHMDB
Cetearyl alcoholHMDB
Cetostearyl alcoholHMDB
Cetyl-stearyl alcoholHMDB
Cetyl/stearyl alcoholHMDB
Fatty alcoholsHMDB
Alcohols, fattyHMDB
Chemical FormulaC13H28
Average Molecular Weight184.3614
Monoisotopic Molecular Weight184.219100896
IUPAC Name2,2,9-trimethyldecane
Traditional Name2,2,9-trimethyldecane
CAS Registry Number62238-00-0
SMILES
CC(C)CCCCCCC(C)(C)C
InChI Identifier
InChI=1S/C13H28/c1-12(2)10-8-6-7-9-11-13(3,4)5/h12H,6-11H2,1-5H3
InChI KeyOFKVGIOPPPBWSB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.039 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00019 g/LALOGPS
logP7.1ALOGPS
logP5.78ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity61.38 m³·mol⁻¹ChemAxon
Polarizability26.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.80131661259
DarkChem[M-H]-144.40931661259
DeepCCS[M+H]+154.28930932474
DeepCCS[M-H]-150.59730932474
DeepCCS[M-2H]-188.17230932474
DeepCCS[M+Na]+163.83530932474
AllCCS[M+H]+152.032859911
AllCCS[M+H-H2O]+148.432859911
AllCCS[M+NH4]+155.432859911
AllCCS[M+Na]+156.332859911
AllCCS[M-H]-154.732859911
AllCCS[M+Na-2H]-156.632859911
AllCCS[M+HCOO]-158.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2,9-TrimethyldecaneCC(C)CCCCCCC(C)(C)C1206.6Standard polar33892256
2,2,9-TrimethyldecaneCC(C)CCCCCCC(C)(C)C1183.3Standard non polar33892256
2,2,9-TrimethyldecaneCC(C)CCCCCCC(C)(C)C1177.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,9-Trimethyldecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9200000000-8bb1c7c3f16d3f7dabad2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,9-Trimethyldecane 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 - 2,2,9-Trimethyldecane 10V, Positive-QTOFsplash10-000i-0900000000-9eb5f389296156adf1972016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,9-Trimethyldecane 20V, Positive-QTOFsplash10-000i-6900000000-522743207755cf14bfdc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,9-Trimethyldecane 40V, Positive-QTOFsplash10-0a4l-9100000000-ffbcbb36a48a32ff73312016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,9-Trimethyldecane 10V, Negative-QTOFsplash10-001i-0900000000-69d17b079c655e6b008c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,9-Trimethyldecane 20V, Negative-QTOFsplash10-001i-0900000000-4aea877f69b6b96364ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,9-Trimethyldecane 40V, Negative-QTOFsplash10-067i-9800000000-0c50035096da2ee158752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,9-Trimethyldecane 10V, Positive-QTOFsplash10-0079-9400000000-0ec361897de8a221c4df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,9-Trimethyldecane 20V, Positive-QTOFsplash10-0a4i-9000000000-4628ec28d197fdce3e5b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,9-Trimethyldecane 40V, Positive-QTOFsplash10-0a4l-9000000000-baf48acbfb7273ff8a8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,9-Trimethyldecane 10V, Negative-QTOFsplash10-001i-0900000000-db390682349bf97573f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,9-Trimethyldecane 20V, Negative-QTOFsplash10-001i-0900000000-db390682349bf97573f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,9-Trimethyldecane 40V, Negative-QTOFsplash10-001i-3900000000-4a121fa310c2b8b4a4862021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB002153
KNApSAcK IDC00058151
Chemspider ID475069
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound545800
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1121161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hannuksela M: Skin contact allergy to emulsifiers. Int J Cosmet Sci. 1988 Feb;10(1):9-14. doi: 10.1111/j.1467-2494.1988.tb00579.x. [PubMed:19456905 ]
  2. Raulin C, Frosch PJ: [Contact allergies to antifungal agents]. Z Hautkr. 1987 Dec 15;62(24):1705-9. [PubMed:2964136 ]
  3. von der Werth JM, English JS, Dalziel KL: Loss of patch test positivity to cetylstearyl alcohol. Contact Dermatitis. 1998 Feb;38(2):109-10. [PubMed:9506228 ]
  4. Ballmann C, Mueller BW: Stabilizing effect of cetostearyl alcohol and glyceryl monostearate as co-emulsifiers on hydrocarbon-free O/W glyceride creams. Pharm Dev Technol. 2008;13(5):433-45. doi: 10.1080/10837450802247952 . [PubMed:18728995 ]
  5. Pasche-Koo F, Piletta PA, Hunziker N, Hauser C: High sensitization rate to emulsifiers in patients with chronic leg ulcers. Contact Dermatitis. 1994 Oct;31(4):226-8. [PubMed:7842677 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .