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Showing metabocard for 4-Hexyl-2,5-dimethyloxazole (HMDB0037890)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:08:35 UTC
Update Date2023-02-21 17:26:15 UTC
HMDB IDHMDB0037890
Secondary Accession Numbers
  • HMDB37890
Metabolite Identification
Common Name4-Hexyl-2,5-dimethyloxazole
Description4-Hexyl-2,5-dimethyloxazole belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. Based on a literature review very few articles have been published on 4-Hexyl-2,5-dimethyloxazole.
Structure
Data?1677000375
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)


  Mrv0541 05061310042D          

 13 13  0  0  0  0            999 V2000
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    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
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

HMDB0037890
     RDKit          3D
4-Hexyl-2,5-dimethyloxazole
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.0726    0.9033    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    0.3651   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.0385   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    0.5274   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -0.9472   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -1.3168    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.6354    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    0.4473    0.9995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.7253    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    1.8556    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.1862    0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.0252   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -2.2021   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    0.1324    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    1.7624    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    1.1583    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.7262   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    0.4640   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    2.1472   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    0.8540    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.8340   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.9983   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -1.2840   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.5021   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -2.4303    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.0419    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    2.6111    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    2.3395    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    1.4613    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -2.6132   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -1.7992   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -2.9152   -1.1172 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12  7  2  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
 10 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
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3D SDF for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)


  Mrv0541 05061310042D          

 13 13  0  0  0  0            999 V2000
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    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
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037890

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1=C(C)OC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO/c1-4-5-6-7-8-11-9(2)13-10(3)12-11/h4-8H2,1-3H3

> <INCHI_KEY>
HMYAUWMKFPILNN-UHFFFAOYSA-N

> <FORMULA>
C11H19NO

> <MOLECULAR_WEIGHT>
181.2747

> <EXACT_MASS>
181.146664235

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.856756576477636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
2.847943930333333

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8629952272539865

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
53.980199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

HMDB0037890
     RDKit          3D
4-Hexyl-2,5-dimethyloxazole
 32 32  0  0  0  0  0  0  0  0999 V2000
   -4.0726    0.9033    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352    0.3651   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    1.0385   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    0.5274   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -0.9472   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -1.3168    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.6354    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    0.4473    0.9995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.7253    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    1.8556    1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.1862    0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.0252   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -2.2021   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    0.1324    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    1.7624    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5509    1.1583    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.7262   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    0.4640   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478    2.1472   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    0.8540    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.8340   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.9983   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -1.2840   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.5021   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -2.4303    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.0419    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    2.6111    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    2.3395    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    1.4613    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790   -2.6132   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -1.7992   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -2.9152   -1.1172 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12  7  2  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
 10 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
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PDB for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

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      -0.502  -6.389   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.516  -3.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.469  -6.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.831  -7.159   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.165  -6.389   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.499  -7.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.832  -6.389   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.166  -7.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.661  -4.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.937  -5.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.500  -6.389   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.907  -7.015   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       9.167  -4.537   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   11   13                                                  
CONECT   10    3   12   13                                                  
CONECT   11    8    9   12                                                  
CONECT   12   10   11                                                       
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

COMPND    HMDB0037890
HETATM    1  C1  UNL     1      -4.073   0.903   0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.135   0.365  -0.495  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.789   1.038  -0.344  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.829   0.527  -1.389  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.648  -0.947  -1.261  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.095  -1.317   0.094  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.224  -0.635   0.269  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.542   0.447   1.000  1.00  0.00           N  
HETATM    9  C8  UNL     1       2.852   0.725   0.873  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.599   1.856   1.530  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.333  -0.186   0.067  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.406  -1.025  -0.325  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.573  -2.202  -1.249  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.835   0.132   0.809  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.648   1.762   0.137  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.551   1.158   1.502  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.026  -0.726  -0.273  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.537   0.464  -1.500  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.948   2.147  -0.470  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.401   0.854   0.671  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.170   0.834  -2.413  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.178   0.998  -1.186  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.145  -1.284  -1.994  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.587  -1.502  -1.479  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.048  -2.430   0.121  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.819  -1.042   0.871  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.862   2.611   1.842  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.256   2.340   0.755  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.221   1.461   2.348  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.579  -2.613  -1.118  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.518  -1.799  -2.292  1.00  0.00           H  
HETATM   32  H19 UNL     1       1.752  -2.915  -1.117  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   12   12
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   27   28   29
CONECT   11   12
CONECT   12   13
CONECT   13   30   31   32
END
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SMILES for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

CCCCCCC1=C(C)OC(C)=N1
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INCHI for HMDB0037890 (4-Hexyl-2,5-dimethyloxazole)

InChI=1S/C11H19NO/c1-4-5-6-7-8-11-9(2)13-10(3)12-11/h4-8H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H19NO
Average Molecular Weight181.2747
Monoisotopic Molecular Weight181.146664235
IUPAC Name4-hexyl-2,5-dimethyl-1,3-oxazole
Traditional Name4-hexyl-2,5-dimethyl-1,3-oxazole
CAS Registry Number20662-86-6
SMILES
CCCCCCC1=C(C)OC(C)=N1
InChI Identifier
InChI=1S/C11H19NO/c1-4-5-6-7-8-11-9(2)13-10(3)12-11/h4-8H2,1-3H3
InChI KeyHMYAUWMKFPILNN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxazoles
Direct Parent2,4,5-trisubstituted oxazoles
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 1,3-oxazole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point244.00 to 245.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility11.28 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.748 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.061 g/LALOGPS
logP4.27ALOGPS
logP2.85ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)1.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.98 m³·mol⁻¹ChemAxon
Polarizability22.86 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]+143.95331661259
DarkChem[M-H]-142.26731661259
DeepCCS[M+H]+155.3230932474
DeepCCS[M-H]-151.29930932474
DeepCCS[M-2H]-188.84730932474
DeepCCS[M+Na]+164.51130932474
AllCCS[M+H]+143.332859911
AllCCS[M+H-H2O]+139.232859911
AllCCS[M+NH4]+147.232859911
AllCCS[M+Na]+148.332859911
AllCCS[M-H]-148.832859911
AllCCS[M+Na-2H]-150.032859911
AllCCS[M+HCOO]-151.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hexyl-2,5-dimethyloxazoleCCCCCCC1=C(C)OC(C)=N11549.0Standard polar33892256
4-Hexyl-2,5-dimethyloxazoleCCCCCCC1=C(C)OC(C)=N11261.3Standard non polar33892256
4-Hexyl-2,5-dimethyloxazoleCCCCCCC1=C(C)OC(C)=N11296.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hexyl-2,5-dimethyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-06vl-9700000000-4380659dc4eee91730412017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 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 - 4-Hexyl-2,5-dimethyloxazole 10V, Positive-QTOFsplash10-001i-0900000000-4a5e4f136249805a3c252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Positive-QTOFsplash10-001i-6900000000-907abc61af4f43ad82552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Positive-QTOFsplash10-052f-9000000000-a60f17cfa1c38fe94cd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 10V, Negative-QTOFsplash10-001i-0900000000-5a3865b6e9545849f3d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Negative-QTOFsplash10-0019-1900000000-42209c0bcd7e52340e682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Negative-QTOFsplash10-0f6x-9200000000-da3371ff233a939a17ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 10V, Negative-QTOFsplash10-001i-0900000000-463dd04e6e84f6c7c33e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Negative-QTOFsplash10-001i-1900000000-9e42fa6b6dc1fd6db41f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Negative-QTOFsplash10-006x-9800000000-7cd3771b9673290199212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 10V, Positive-QTOFsplash10-001i-0900000000-58c3182457371b6872bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 20V, Positive-QTOFsplash10-0007-9300000000-329841a4ac44c1f32d432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hexyl-2,5-dimethyloxazole 40V, Positive-QTOFsplash10-0006-9200000000-4da087f1b3b5b9864bc42021-09-22Wishart 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+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 IDFDB017043
KNApSAcK IDNot Available
Chemspider ID498941
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound573845
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1117771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .