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Showing metabocard for 2,2,3,4-Tetramethylpentane (HMDB0030301)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:00 UTC
Update Date2022-03-07 02:52:30 UTC
HMDB IDHMDB0030301
Secondary Accession Numbers
  • HMDB30301
Metabolite Identification
Common Name2,2,3,4-Tetramethylpentane
Description2,2,3,4-Tetramethylpentane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2,2,3,4-tetramethylpentane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 2,2,3,4-Tetramethylpentane.
Structure
Data?1563861966
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030301 (2,2,3,4-Tetramethylpentane)


  Mrv0541 05061305082D          

  9  8  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030301 (2,2,3,4-Tetramethylpentane)

HMDB0030301
     RDKit          3D
2,2,3,4-Tetramethylpentane
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7930   -1.2106   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    0.1361   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    1.1512   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.5984    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.6929    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.1294   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.0073   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    0.5257    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.5771    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -1.2017   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -1.5839    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -1.9420   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    0.2196   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    2.1783   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    0.9266    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    1.1111   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    1.6677   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    1.1844    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    1.3532    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -0.2953    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.0697   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -0.3543   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -0.6704   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.6127    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.2505    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    0.1485    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.7207    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.9206    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -2.2281   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END
Download

3D SDF for HMDB0030301 (2,2,3,4-Tetramethylpentane)


  Mrv0541 05061305082D          

  9  8  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030301

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H20/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3

> <INCHI_KEY>
VZFMYOCAEQDWDY-UHFFFAOYSA-N

> <FORMULA>
C9H20

> <MOLECULAR_WEIGHT>
128.2551

> <EXACT_MASS>
128.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.429064438101097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,3,4-tetramethylpentane

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.8476736366666673

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.9281

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,3,4-tetramethylpentane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030301 (2,2,3,4-Tetramethylpentane)

HMDB0030301
     RDKit          3D
2,2,3,4-Tetramethylpentane
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7930   -1.2106   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    0.1361   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    1.1512   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.5984    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.6929    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.1294   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.0073   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    0.5257    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.5771    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -1.2017   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -1.5839    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -1.9420   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    0.2196   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    2.1783   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    0.9266    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    1.1111   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    1.6677   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    1.1844    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774    1.3532    2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -0.2953    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    1.0697   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -0.3543   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -0.6704   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.6127    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.2505    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    0.1485    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.7207    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.9206    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -2.2281   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END
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PDB for HMDB0030301 (2,2,3,4-Tetramethylpentane)

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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7    1    2    8                                                  
CONECT    8    3    7    9                                                  
CONECT    9    4    5    6    8                                             
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0030301 (2,2,3,4-Tetramethylpentane)

COMPND    HMDB0030301
HETATM    1  C1  UNL     1       1.793  -1.211  -0.444  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.233   0.136  -0.750  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.378   1.151  -0.622  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.139   0.598   0.149  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.561   0.693   1.598  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.162  -0.129  -0.022  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.715   0.007  -1.425  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.198   0.526   0.900  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.125  -1.577   0.319  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.923  -1.202  -0.396  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.473  -1.584   0.542  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.578  -1.942  -1.274  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.864   0.220  -1.798  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.984   2.178  -0.490  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.015   0.927   0.257  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.034   1.111  -1.514  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.078   1.668  -0.156  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.541   1.184   1.646  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.177   1.353   2.115  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.659  -0.295   2.081  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.703   1.070  -1.763  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.783  -0.354  -1.362  1.00  0.00           H  
HETATM   23  H14 UNL     1      -1.199  -0.670  -2.141  1.00  0.00           H  
HETATM   24  H15 UNL     1      -2.191   1.613   0.712  1.00  0.00           H  
HETATM   25  H16 UNL     1      -2.050   0.251   1.949  1.00  0.00           H  
HETATM   26  H17 UNL     1      -3.183   0.149   0.553  1.00  0.00           H  
HETATM   27  H18 UNL     1      -0.770  -1.721   1.377  1.00  0.00           H  
HETATM   28  H19 UNL     1      -2.203  -1.921   0.361  1.00  0.00           H  
HETATM   29  H20 UNL     1      -0.637  -2.228  -0.401  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5    6   17
CONECT    5   18   19   20
CONECT    6    7    8    9
CONECT    7   21   22   23
CONECT    8   24   25   26
CONECT    9   27   28   29
END
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SMILES for HMDB0030301 (2,2,3,4-Tetramethylpentane)

CC(C)C(C)C(C)(C)C
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INCHI for HMDB0030301 (2,2,3,4-Tetramethylpentane)

InChI=1S/C9H20/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2,3,4-Tetramethyl-pentaneHMDB
Chemical FormulaC9H20
Average Molecular Weight128.2551
Monoisotopic Molecular Weight128.15650064
IUPAC Name2,2,3,4-tetramethylpentane
Traditional Name2,2,3,4-tetramethylpentane
CAS Registry Number1186-53-4
SMILES
CC(C)C(C)C(C)(C)C
InChI Identifier
InChI=1S/C9H20/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3
InChI KeyVZFMYOCAEQDWDY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-121.0 °CNot Available
Boiling Point133.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.87 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0052 g/LALOGPS
logP4.31ALOGPS
logP3.85ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.93 m³·mol⁻¹ChemAxon
Polarizability17.43 ųChemAxon
Number of Rings0ChemAxon
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]+131.06631661259
DarkChem[M-H]-125.91931661259
DeepCCS[M+H]+136.51830932474
DeepCCS[M-H]-133.15430932474
DeepCCS[M-2H]-170.14630932474
DeepCCS[M+Na]+145.60130932474
AllCCS[M+H]+127.432859911
AllCCS[M+H-H2O]+123.532859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.132859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-135.932859911
AllCCS[M+HCOO]-139.332859911

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. 4.84 minutes32390414
Predicted by Siyang on May 30, 202221.4312 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.71 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid39.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2441.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid815.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid287.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid525.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid317.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid933.6 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 Acid898.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)163.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1516.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid624.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1865.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid582.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid500.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate629.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA661.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water26.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2,3,4-TetramethylpentaneCC(C)C(C)C(C)(C)C835.2Standard polar33892256
2,2,3,4-TetramethylpentaneCC(C)C(C)C(C)(C)C821.6Standard non polar33892256
2,2,3,4-TetramethylpentaneCC(C)C(C)C(C)(C)C830.3Semi standard non polar33892256
Spectra
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 IDFDB002138
KNApSAcK IDC00057803
Chemspider ID13808
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14462
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1489051
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.. .