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Showing metabocard for 2-Hexyl-4,5-dimethyl-1,3-dioxolane (HMDB0032325)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:11 UTC
Update Date2022-03-07 02:53:19 UTC
HMDB IDHMDB0032325
Secondary Accession Numbers
  • HMDB32325
Metabolite Identification
Common Name2-Hexyl-4,5-dimethyl-1,3-dioxolane
Description2-Hexyl-4,5-dimethyl-1,3-dioxolane belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on 2-Hexyl-4,5-dimethyl-1,3-dioxolane.
Structure
Data?1563862249
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032325 (2-Hexyl-4,5-dimethyl-1,3-dioxolane)


  Mrv0541 05061306282D          

 13 13  0  0  0  0            999 V2000
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  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
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032325 (2-Hexyl-4,5-dimethyl-1,3-dioxolane)

HMDB0032325
     RDKit          3D
2-Hexyl-4,5-dimethyl-1,3-dioxolane
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.7869    0.2082    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224    0.6194   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    0.6424   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -0.7684    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -0.9167    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.5835   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.7764   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    0.0743    0.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560    0.8020    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    2.1145    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.0798   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -1.3279    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -0.4698   -1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    0.5264    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    0.7500    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -0.8856    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   -0.2332   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.5678   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    0.9892   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    1.3487    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -1.4677   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -1.0208    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -0.3145    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.9873    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    0.5035   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -1.2012   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -1.8090    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.9638    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    2.7449    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    2.5994   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    1.8777   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    0.4796   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -2.2212   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -1.4827    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -1.2660    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13  7  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
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
M  END
Download

3D SDF for HMDB0032325 (2-Hexyl-4,5-dimethyl-1,3-dioxolane)


  Mrv0541 05061306282D          

 13 13  0  0  0  0            999 V2000
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  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
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032325

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1OC(C)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3

> <INCHI_KEY>
MTNLKAOONWIMIT-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.543386835374776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexyl-4,5-dimethyl-1,3-dioxolane

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.4939806466666665

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.053944935322075

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
53.449200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexyl-4,5-dimethyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032325 (2-Hexyl-4,5-dimethyl-1,3-dioxolane)

HMDB0032325
     RDKit          3D
2-Hexyl-4,5-dimethyl-1,3-dioxolane
 35 35  0  0  0  0  0  0  0  0999 V2000
    4.7869    0.2082    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224    0.6194   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    0.6424   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -0.7684    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -0.9167    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.5835   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.7764   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    0.0743    0.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560    0.8020    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    2.1145    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.0798   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -1.3279    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -0.4698   -1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    0.5264    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    0.7500    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -0.8856    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053   -0.2332   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.5678   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    0.9892   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    1.3487    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -1.4677   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -1.0208    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -0.3145    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.9873    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    0.5035   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -1.2012   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -1.8090    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.9638    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    2.7449    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    2.5994   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901    1.8777   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3674    0.4796   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -2.2212   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -1.4827    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -1.2660    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13  7  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
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
M  END
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PDB for HMDB0032325 (2-Hexyl-4,5-dimethyl-1,3-dioxolane)

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       4.571   7.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.542   8.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.867  11.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.905   7.050   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.239   7.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.572   7.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.906   7.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.240   7.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.011   8.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.241   9.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.573   7.820   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.980   7.194   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.734   9.352   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    2   10   12                                                  
CONECT   10    3    9   13                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11                                                       
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0032325 (2-Hexyl-4,5-dimethyl-1,3-dioxolane)

COMPND    HMDB0032325
HETATM    1  C1  UNL     1       4.787   0.208   0.405  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.022   0.619  -0.836  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.542   0.642  -0.424  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.233  -0.768   0.025  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.811  -0.917   0.469  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.151  -0.583  -0.651  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.547  -0.776  -0.081  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.700   0.074   0.987  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.856   0.802   0.803  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.561   2.115   0.091  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.607  -0.080  -0.176  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.134  -1.328   0.495  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.535  -0.470  -1.011  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.235   0.526   1.329  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.754   0.750   0.442  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.970  -0.886   0.420  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.105  -0.233  -1.561  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.346   1.568  -1.260  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.914   0.989  -1.269  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.491   1.349   0.427  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.463  -1.468  -0.830  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.965  -1.021   0.804  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.598  -0.314   1.361  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.677  -1.987   0.803  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.008   0.503  -0.883  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.029  -1.201  -1.550  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.683  -1.809   0.232  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.428   0.964   1.735  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.873   2.745   0.656  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.562   2.599  -0.062  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.190   1.878  -0.926  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.367   0.480  -0.715  1.00  0.00           H  
HETATM   33  H20 UNL     1      -3.882  -2.221  -0.136  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.615  -1.483   1.456  1.00  0.00           H  
HETATM   35  H22 UNL     1      -5.244  -1.266   0.633  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   13   27
CONECT    8    9
CONECT    9   10   11   28
CONECT   10   29   30   31
CONECT   11   12   13   32
CONECT   12   33   34   35
END
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SMILES for HMDB0032325 (2-Hexyl-4,5-dimethyl-1,3-dioxolane)

CCCCCCC1OC(C)C(C)O1
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INCHI for HMDB0032325 (2-Hexyl-4,5-dimethyl-1,3-dioxolane)

InChI=1S/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,5-Dimethyl-2-hexyl-1,3-dioxolaneHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Name2-hexyl-4,5-dimethyl-1,3-dioxolane
Traditional Name2-hexyl-4,5-dimethyl-1,3-dioxolane
CAS Registry Number6454-22-4
SMILES
CCCCCCC1OC(C)C(C)O1
InChI Identifier
InChI=1S/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3
InChI KeyMTNLKAOONWIMIT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.24 g/LALOGPS
logP3.54ALOGPS
logP3.49ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.45 m³·mol⁻¹ChemAxon
Polarizability23.54 ųChemAxon
Number of Rings1ChemAxon
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]+144.97531661259
DarkChem[M-H]-142.4831661259
DeepCCS[M+H]+153.030932474
DeepCCS[M-H]-149.21630932474
DeepCCS[M-2H]-186.99330932474
DeepCCS[M+Na]+162.34730932474
AllCCS[M+H]+147.232859911
AllCCS[M+H-H2O]+143.232859911
AllCCS[M+NH4]+150.832859911
AllCCS[M+Na]+151.932859911
AllCCS[M-H]-149.732859911
AllCCS[M+Na-2H]-151.032859911
AllCCS[M+HCOO]-152.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hexyl-4,5-dimethyl-1,3-dioxolaneCCCCCCC1OC(C)C(C)O11413.3Standard polar33892256
2-Hexyl-4,5-dimethyl-1,3-dioxolaneCCCCCCC1OC(C)C(C)O11237.8Standard non polar33892256
2-Hexyl-4,5-dimethyl-1,3-dioxolaneCCCCCCC1OC(C)C(C)O11270.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-8900000000-a7a9e9ae018a295885c32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 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-Hexyl-4,5-dimethyl-1,3-dioxolane 10V, Positive-QTOFsplash10-000i-2900000000-643acb082e0244354b962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 20V, Positive-QTOFsplash10-000i-8900000000-66a9a9c9452a3814fac82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 40V, Positive-QTOFsplash10-052f-9000000000-77ea34311d475fb09a032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 10V, Negative-QTOFsplash10-000i-0900000000-910c2404c4e17ffaf7e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 20V, Negative-QTOFsplash10-000i-5900000000-a804912f80ce41870c9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 40V, Negative-QTOFsplash10-000i-9600000000-11a966b258719a68ca872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 10V, Positive-QTOFsplash10-052k-9400000000-b7320ace37187f56cfaf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 20V, Positive-QTOFsplash10-0a4l-9000000000-ee3fed6d93aed642e1fd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 40V, Positive-QTOFsplash10-0a4m-9000000000-51543404e58fabbd4dd52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 10V, Negative-QTOFsplash10-000i-0900000000-5f58f4e28b9587c653892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 20V, Negative-QTOFsplash10-000i-2900000000-a23d21ddb5c1856b6d082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hexyl-4,5-dimethyl-1,3-dioxolane 40V, Negative-QTOFsplash10-06vl-9700000000-f28797f7039bb1cf9d3e2021-09-23Wishart 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 IDFDB009575
KNApSAcK IDNot Available
Chemspider ID85613
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound94886
PDB IDNot Available
ChEBI IDNot Available
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.. .