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Showing metabocard for 2,4-Dimethyl-4-nonanol (HMDB0032239)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:40 UTC
Update Date2023-02-21 17:21:46 UTC
HMDB IDHMDB0032239
Secondary Accession Numbers
  • HMDB32239
Metabolite Identification
Common Name2,4-Dimethyl-4-nonanol
Description2,4-Dimethyl-4-nonanol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Based on a literature review very few articles have been published on 2,4-Dimethyl-4-nonanol.
Structure
Data?1677000106
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032239 (2,4-Dimethyl-4-nonanol)


  Mrv0541 05061306252D          

 12 11  0  0  0  0            999 V2000
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032239 (2,4-Dimethyl-4-nonanol)

HMDB0032239
     RDKit          3D
2,4-Dimethyl-4-nonanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8973    0.3504    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    0.5427   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -0.7439   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -0.5918   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.2634   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.0937   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -1.3485   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.8894   -1.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.4730    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.7663    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.4042    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.5243   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287    1.3288    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -0.4367    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   -0.0344   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784    1.3924   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.7708    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -1.0813   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.5816    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.1673   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -1.5609   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.7089    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -1.0047    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -1.2505   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -2.2616   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -1.5851   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.7697   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -0.1919    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    1.4719    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    1.4878   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    1.0726    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    1.0409    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    2.5018    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -1.4375    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397   -0.5509    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.5964   -1.0770 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
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END
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3D SDF for HMDB0032239 (2,4-Dimethyl-4-nonanol)


  Mrv0541 05061306252D          

 12 11  0  0  0  0            999 V2000
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032239

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(C)(O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O/c1-5-6-7-8-11(4,12)9-10(2)3/h10,12H,5-9H2,1-4H3

> <INCHI_KEY>
ZCYIZHWZWCLYQE-UHFFFAOYSA-N

> <FORMULA>
C11H24O

> <MOLECULAR_WEIGHT>
172.3077

> <EXACT_MASS>
172.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.69103541233732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dimethylnonan-4-ol

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
3.645721125333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.62655738864957

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7751437982046773

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
54.0675

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethylnonan-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032239 (2,4-Dimethyl-4-nonanol)

HMDB0032239
     RDKit          3D
2,4-Dimethyl-4-nonanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8973    0.3504    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    0.5427   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -0.7439   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -0.5918   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -0.2634   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.0937   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425   -1.3485   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.8894   -1.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.4730    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.7663    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.4042    1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -0.5243   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287    1.3288    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542   -0.4367    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   -0.0344   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784    1.3924   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.7708    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -1.0813   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.5816    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.1673   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -1.5609   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.7089    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -1.0047    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -1.2505   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -2.2616   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -1.5851   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.7697   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -0.1919    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    1.4719    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    1.4878   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    1.0726    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    1.0409    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    2.5018    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -1.4375    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397   -0.5509    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.5964   -1.0770 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
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END
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PDB for HMDB0032239 (2,4-Dimethyl-4-nonanol)

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       4.207   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   11                                                       
CONECT   10    2    3    9                                                  
CONECT   11    4    8    9   12                                             
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0032239 (2,4-Dimethyl-4-nonanol)

COMPND    HMDB0032239
HETATM    1  C1  UNL     1       4.897   0.350   0.498  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.469   0.543  -0.040  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.062  -0.744  -0.673  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.648  -0.592  -1.255  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.713  -0.263  -0.167  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.710  -0.094  -0.732  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.142  -1.349  -1.365  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.681   0.889  -1.745  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.503   0.473   0.379  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.946   0.766   0.159  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.476   1.404   1.480  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.706  -0.524  -0.063  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.229   1.329   0.848  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.854  -0.437   1.262  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.489  -0.034  -0.373  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.378   1.392  -0.712  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.882   0.771   0.891  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.765  -1.081  -1.462  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.066  -1.582   0.078  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.646   0.167  -2.064  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.477  -1.561  -1.773  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.015   0.709   0.326  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.686  -1.005   0.655  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.099  -1.250  -1.927  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.114  -2.262  -0.737  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.380  -1.585  -2.183  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.421   0.770  -2.384  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.355  -0.192   1.285  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.012   1.472   0.632  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.151   1.488  -0.639  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.505   1.073   1.648  1.00  0.00           H  
HETATM   32  H20 UNL     1      -2.841   1.041   2.313  1.00  0.00           H  
HETATM   33  H21 UNL     1      -3.433   2.502   1.406  1.00  0.00           H  
HETATM   34  H22 UNL     1      -3.132  -1.437   0.154  1.00  0.00           H  
HETATM   35  H23 UNL     1      -4.540  -0.551   0.707  1.00  0.00           H  
HETATM   36  H24 UNL     1      -4.129  -0.596  -1.077  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    8    9
CONECT    7   24   25   26
CONECT    8   27
CONECT    9   10   28   29
CONECT   10   11   12   30
CONECT   11   31   32   33
CONECT   12   34   35   36
END
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SMILES for HMDB0032239 (2,4-Dimethyl-4-nonanol)

CCCCCC(C)(O)CC(C)C
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INCHI for HMDB0032239 (2,4-Dimethyl-4-nonanol)

InChI=1S/C11H24O/c1-5-6-7-8-11(4,12)9-10(2)3/h10,12H,5-9H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Dimethylnonan-4-olHMDB
Chemical FormulaC11H24O
Average Molecular Weight172.3077
Monoisotopic Molecular Weight172.18271539
IUPAC Name2,4-dimethylnonan-4-ol
Traditional Name2,4-dimethylnonan-4-ol
CAS Registry Number74356-31-3
SMILES
CCCCCC(C)(O)CC(C)C
InChI Identifier
InChI=1S/C11H24O/c1-5-6-7-8-11(4,12)9-10(2)3/h10,12H,5-9H2,1-4H3
InChI KeyZCYIZHWZWCLYQE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP4.43ALOGPS
logP3.65ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)19.63ChemAxon
pKa (Strongest Basic)-0.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity54.07 m³·mol⁻¹ChemAxon
Polarizability22.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.99831661259
DarkChem[M-H]-140.09131661259
DeepCCS[M+H]+149.30930932474
DeepCCS[M-H]-146.08230932474
DeepCCS[M-2H]-183.17430932474
DeepCCS[M+Na]+158.81930932474
AllCCS[M+H]+146.132859911
AllCCS[M+H-H2O]+142.232859911
AllCCS[M+NH4]+149.632859911
AllCCS[M+Na]+150.632859911
AllCCS[M-H]-148.832859911
AllCCS[M+Na-2H]-150.832859911
AllCCS[M+HCOO]-153.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Dimethyl-4-nonanolCCCCCC(C)(O)CC(C)C1487.4Standard polar33892256
2,4-Dimethyl-4-nonanolCCCCCC(C)(O)CC(C)C1160.1Standard non polar33892256
2,4-Dimethyl-4-nonanolCCCCCC(C)(O)CC(C)C1181.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Dimethyl-4-nonanol,1TMS,isomer #1CCCCCC(C)(CC(C)C)O[Si](C)(C)C1281.0Semi standard non polar33892256
2,4-Dimethyl-4-nonanol,1TBDMS,isomer #1CCCCCC(C)(CC(C)C)O[Si](C)(C)C(C)(C)C1504.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethyl-4-nonanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9800000000-167ada6eb6c8428b4fbf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethyl-4-nonanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-8930000000-dc25c3c160b927aeeac52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethyl-4-nonanol 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 - 2,4-Dimethyl-4-nonanol 10V, Positive-QTOFsplash10-0ab9-1900000000-3f138333d7331ca65dc42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-4-nonanol 20V, Positive-QTOFsplash10-0ab9-9600000000-e2eea208a473948ea7672016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-4-nonanol 40V, Positive-QTOFsplash10-0a4i-9100000000-ec4529d2c300b55ac3eb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-4-nonanol 10V, Negative-QTOFsplash10-00di-0900000000-547cc342e15774fab88e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-4-nonanol 20V, Negative-QTOFsplash10-00di-3900000000-1695cdc5eb9055c46feb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-4-nonanol 40V, Negative-QTOFsplash10-0a4i-9500000000-5006ee7d0bc3c86d6cbd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-4-nonanol 10V, Positive-QTOFsplash10-0a4j-9200000000-124cc103b54eb4ec996c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-4-nonanol 20V, Positive-QTOFsplash10-059i-9000000000-e3e0fb6e84d1918533b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-4-nonanol 40V, Positive-QTOFsplash10-052f-9000000000-15093e2c94be3ee3490b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-4-nonanol 10V, Negative-QTOFsplash10-00di-0900000000-5ba8abcfca58b4289f2a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-4-nonanol 20V, Negative-QTOFsplash10-00di-0900000000-06afb1a08afdbb936f062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-4-nonanol 40V, Negative-QTOFsplash10-0r7j-9700000000-e1d79b24e0e3c68fe9562021-09-22Wishart 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
  • 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 IDFDB009326
KNApSAcK IDNot Available
Chemspider ID2286018
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3018500
PDB IDNot Available
ChEBI ID173794
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .