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Showing metabocard for 2-Methyl-4-pentyloxazole (HMDB0037856)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:06:52 UTC
Update Date2023-02-21 17:26:07 UTC
HMDB IDHMDB0037856
Secondary Accession Numbers
  • HMDB37856
Metabolite Identification
Common Name2-Methyl-4-pentyloxazole
Description2-Methyl-4-pentyloxazole belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 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. 2-Methyl-4-pentyloxazole has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 2-methyl-4-pentyloxazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-4-pentyloxazole.
Structure
Data?1677000367
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037856 (2-Methyl-4-pentyloxazole)


  Mrv0541 05061310032D          

 11 11  0  0  0  0            999 V2000
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037856 (2-Methyl-4-pentyloxazole)

HMDB0037856
     RDKit          3D
2-Methyl-4-pentyloxazole
 26 26  0  0  0  0  0  0  0  0999 V2000
   -4.2907   -0.0857    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    0.2534   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -0.7600   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -0.4122   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -0.3547    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -0.0211    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    0.0832    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.3830    1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    0.4712   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    0.7982   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    0.2236   -0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    0.6226    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    0.0507   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806   -1.1033    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.1745    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    1.2842   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -1.7343   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.9164   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -1.2455   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    0.5071   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    0.4741    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -1.2973    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -0.0498    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    0.5631   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.2243   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    1.8670   -1.2350 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0037856 (2-Methyl-4-pentyloxazole)


  Mrv0541 05061310032D          

 11 11  0  0  0  0            999 V2000
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037856

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=COC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO/c1-3-4-5-6-9-7-11-8(2)10-9/h7H,3-6H2,1-2H3

> <INCHI_KEY>
ZXUCSFQOFMHELZ-UHFFFAOYSA-N

> <FORMULA>
C9H15NO

> <MOLECULAR_WEIGHT>
153.2215

> <EXACT_MASS>
153.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.684725735629332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-4-pentyl-1,3-oxazole

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.203813942333333

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.2120384651090497

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
44.229499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-pentyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037856 (2-Methyl-4-pentyloxazole)

HMDB0037856
     RDKit          3D
2-Methyl-4-pentyloxazole
 26 26  0  0  0  0  0  0  0  0999 V2000
   -4.2907   -0.0857    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    0.2534   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -0.7600   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -0.4122   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -0.3547    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -0.0211    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    0.0832    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.3830    1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    0.4712   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    0.7982   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    0.2236   -0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    0.6226    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    0.0507   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806   -1.1033    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.1745    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    1.2842   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -1.7343   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -0.9164   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -1.2455   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    0.5071   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    0.4741    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -1.2973    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -0.0498    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    0.5631   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.2243   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    1.8670   -1.2350 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0037856 (2-Methyl-4-pentyloxazole)

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      -1.281  -4.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.356  -3.423   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.052  -3.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.386  -4.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.720  -3.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.053  -4.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.548  -2.248   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.824  -3.261   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.387  -3.780   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.794  -4.406   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       7.054  -1.928   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    9   11                                                       
CONECT    8    2   10   11                                                  
CONECT    9    6    7   10                                                  
CONECT   10    8    9                                                       
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0037856 (2-Methyl-4-pentyloxazole)

COMPND    HMDB0037856
HETATM    1  C1  UNL     1      -4.291  -0.086   0.022  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.817   0.253  -0.083  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.063  -0.760  -0.888  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.606  -0.412  -0.994  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.008  -0.355   0.358  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.459  -0.021   0.319  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.222   0.083   1.458  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.441   0.383   1.107  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.478   0.471  -0.202  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.701   0.798  -0.984  1.00  0.00           C  
HETATM   11  N1  UNL     1       2.256   0.224  -0.710  1.00  0.00           N  
HETATM   12  H1  UNL     1      -4.712   0.623   0.790  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.836   0.051  -0.919  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.381  -1.103   0.456  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.437   0.175   0.979  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.680   1.284  -0.468  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.109  -1.734  -0.319  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.530  -0.916  -1.899  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.115  -1.245  -1.556  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.427   0.507  -1.589  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.446   0.474   0.974  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.159  -1.297   0.885  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.913  -0.050   2.486  1.00  0.00           H  
HETATM   24  H13 UNL     1       5.611   0.563  -0.364  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.773   0.224  -1.916  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.749   1.867  -1.235  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7   11
CONECT    7    8   23
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   24   25   26
END
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SMILES for HMDB0037856 (2-Methyl-4-pentyloxazole)

CCCCCC1=COC(C)=N1
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INCHI for HMDB0037856 (2-Methyl-4-pentyloxazole)

InChI=1S/C9H15NO/c1-3-4-5-6-9-7-11-8(2)10-9/h7H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H15NO
Average Molecular Weight153.2215
Monoisotopic Molecular Weight153.115364107
IUPAC Name2-methyl-4-pentyl-1,3-oxazole
Traditional Name2-methyl-4-pentyl-1,3-oxazole
CAS Registry Number102586-52-7
SMILES
CCCCCC1=COC(C)=N1
InChI Identifier
InChI=1S/C9H15NO/c1-3-4-5-6-9-7-11-8(2)10-9/h7H,3-6H2,1-2H3
InChI KeyZXUCSFQOFMHELZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted oxazoles. 2,4-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 and 4 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-disubstituted oxazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 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 Point204.00 to 205.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility117.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.029 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP3.7ALOGPS
logP2.2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)1.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.23 m³·mol⁻¹ChemAxon
Polarizability18.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.99831661259
DarkChem[M-H]-132.98931661259
DeepCCS[M+H]+138.19430932474
DeepCCS[M-H]-134.53630932474
DeepCCS[M-2H]-171.90130932474
DeepCCS[M+Na]+147.10930932474
AllCCS[M+H]+134.932859911
AllCCS[M+H-H2O]+130.532859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-139.032859911
AllCCS[M+Na-2H]-140.532859911
AllCCS[M+HCOO]-142.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.56 minutes32390414
Predicted by Siyang on May 30, 202215.125 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.16 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1714.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid525.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid192.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid317.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid283.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid578.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid628.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)120.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1269.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid398.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1363.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid423.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid361.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate480.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA540.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water22.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-4-pentyloxazoleCCCCCC1=COC(C)=N11385.0Standard polar33892256
2-Methyl-4-pentyloxazoleCCCCCC1=COC(C)=N11097.0Standard non polar33892256
2-Methyl-4-pentyloxazoleCCCCCC1=COC(C)=N11110.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-pentyloxazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004m-9300000000-579f66de680f28b71fbb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-pentyloxazole 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-Methyl-4-pentyloxazole 10V, Positive-QTOFsplash10-0udi-1900000000-6668d21847dc01a96d9e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentyloxazole 20V, Positive-QTOFsplash10-0udi-7900000000-4f1c6e2435b7703f0f002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentyloxazole 40V, Positive-QTOFsplash10-0f6x-9000000000-ffdd5b0093087379ffc22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentyloxazole 10V, Negative-QTOFsplash10-0zfr-0900000000-c104b5cc42382e7e14752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentyloxazole 20V, Negative-QTOFsplash10-0fk9-3900000000-f24c25e6327017687be52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentyloxazole 40V, Negative-QTOFsplash10-0006-9000000000-557199b3bdb912d738a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentyloxazole 10V, Positive-QTOFsplash10-0udi-3900000000-5073d058393dc6f9c60c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentyloxazole 20V, Positive-QTOFsplash10-052g-9200000000-d76b12f550af30c96f752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentyloxazole 40V, Positive-QTOFsplash10-00kf-9000000000-abb94c760ad762b34f0b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentyloxazole 10V, Negative-QTOFsplash10-0udi-0900000000-5b91114f7b3c03540b812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentyloxazole 20V, Negative-QTOFsplash10-0udi-4900000000-b6c88215c65df6d026bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-pentyloxazole 40V, Negative-QTOFsplash10-0006-9100000000-d8d226cd2bdf00b04f112021-09-24Wishart 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 IDFDB017009
KNApSAcK IDNot Available
Chemspider ID458446
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound525786
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1118611
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.. .