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Showing metabocard for xi-2,3-Dimethylhexane (HMDB0037617)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:52:13 UTC
Update Date2022-03-07 02:55:25 UTC
HMDB IDHMDB0037617
Secondary Accession Numbers
  • HMDB37617
Metabolite Identification
Common Namexi-2,3-Dimethylhexane
Descriptionxi-2,3-Dimethylhexane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Petroleum distillates are also irritating to the skin. xi-2,3-Dimethylhexane is possibly neutral. XI-2,3-dimethylhexane has been detected, but not quantified, in fruits. This could make XI-2,3-dimethylhexane a potential biomarker for the consumption of these foods. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. No indication of carcinogenicity to humans (not listed by IARC). xi-2,3-Dimethylhexane is a potentially toxic compound.
Structure
Data?1563863061
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037617 (xi-2,3-Dimethylhexane)


  Mrv1652305271900322D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   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  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0037617 (xi-2,3-Dimethylhexane)

HMDB0037617
     RDKit          3D
xi-2,3-Dimethylhexane
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.1667   -0.9510    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -0.8825    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    0.4423   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275    0.7246    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    2.1840   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -0.1115   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.3689   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -1.5802   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    0.0874    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.2369   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -1.6677    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.6465   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -1.2155    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    1.2392    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.6750   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    0.7342    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    2.5675   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    2.7387    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    2.2495   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.0544   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -0.4286   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    0.3934    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    1.3236   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -1.9439   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -2.2198   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -1.7900    0.6429 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 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
M  END
Download

3D SDF for HMDB0037617 (xi-2,3-Dimethylhexane)


  Mrv1652305271900322D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   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  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037617

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
JXPOLSKBTUYKJB-UHFFFAOYSA-N

> <FORMULA>
C8H18

> <MOLECULAR_WEIGHT>
114.2285

> <EXACT_MASS>
114.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
15.909552666786867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethylhexane

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
3.7051760853333335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.5054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethylhexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037617 (xi-2,3-Dimethylhexane)

HMDB0037617
     RDKit          3D
xi-2,3-Dimethylhexane
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.1667   -0.9510    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -0.8825    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    0.4423   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275    0.7246    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    2.1840   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -0.1115   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.3689   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -1.5802   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    0.0874    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -1.2369   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -1.6677    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.6465   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -1.2155    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    1.2392    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    0.6750   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    0.7342    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    2.5675   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    2.7387    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    2.2495   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.0544   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -0.4286   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    0.3934    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    1.3236   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524   -1.9439   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -2.2198   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -1.7900    0.6429 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 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
M  END
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PDB for HMDB0037617 (xi-2,3-Dimethylhexane)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    6                                                       
CONECT    6    5    8                                                       
CONECT    7    2    3    8                                                  
CONECT    8    4    6    7                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0037617 (xi-2,3-Dimethylhexane)

COMPND    HMDB0037617
HETATM    1  C1  UNL     1       3.167  -0.951   0.219  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.633  -0.883   0.376  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.121   0.442  -0.024  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.327   0.725   0.083  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.460   2.184  -0.412  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.250  -0.111  -0.728  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.713   0.369  -0.504  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.295  -1.580  -0.323  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.551   0.087   0.383  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.453  -1.237  -0.800  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.604  -1.668   0.942  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.281  -1.646  -0.358  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.355  -1.215   1.378  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.710   1.239   0.537  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.421   0.675  -1.098  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.707   0.734   1.133  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.473   2.567  -0.205  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.339   2.739   0.124  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.217   2.249  -1.486  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.086  -0.054  -1.818  1.00  0.00           H  
HETATM   21  H13 UNL     1      -3.332  -0.429  -0.965  1.00  0.00           H  
HETATM   22  H14 UNL     1      -2.864   0.393   0.589  1.00  0.00           H  
HETATM   23  H15 UNL     1      -2.882   1.324  -1.012  1.00  0.00           H  
HETATM   24  H16 UNL     1      -2.352  -1.944  -0.225  1.00  0.00           H  
HETATM   25  H17 UNL     1      -0.841  -2.220  -1.117  1.00  0.00           H  
HETATM   26  H18 UNL     1      -0.834  -1.790   0.643  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    6   16
CONECT    5   17   18   19
CONECT    6    7    8   20
CONECT    7   21   22   23
CONECT    8   24   25   26
END
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SMILES for HMDB0037617 (xi-2,3-Dimethylhexane)

CCCC(C)C(C)C
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INCHI for HMDB0037617 (xi-2,3-Dimethylhexane)

InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H18
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
IUPAC Name2,3-dimethylhexane
Traditional Name2,3-dimethylhexane
CAS Registry NumberNot Available
SMILES
CCCC(C)C(C)C
InChI Identifier
InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3
InChI KeyJXPOLSKBTUYKJB-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 DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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 Solubility0.007 g/LALOGPS
logP4.59ALOGPS
logP3.71ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.51 m³·mol⁻¹ChemAxon
Polarizability15.91 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]+125.19831661259
DarkChem[M-H]-122.69631661259
DeepCCS[M+H]+133.81230932474
DeepCCS[M-H]-131.56730932474
DeepCCS[M-2H]-167.68130932474
DeepCCS[M+Na]+142.6530932474
AllCCS[M+H]+128.232859911
AllCCS[M+H-H2O]+123.932859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.232859911
AllCCS[M-H]-135.032859911
AllCCS[M+Na-2H]-138.432859911
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. 5.34 minutes32390414
Predicted by Siyang on May 30, 202220.1748 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.57 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid45.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2275.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid776.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid287.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid520.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid392.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid895.2 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 Acid842.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)282.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1565.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid607.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1736.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid567.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid495.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate663.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA625.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water23.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-2,3-DimethylhexaneCCCC(C)C(C)C739.9Standard polar33892256
xi-2,3-DimethylhexaneCCCC(C)C(C)C755.9Standard non polar33892256
xi-2,3-DimethylhexaneCCCC(C)C(C)C754.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-2,3-Dimethylhexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9000000000-1f44ef283e1ea12651422017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-2,3-Dimethylhexane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-006x-9000000000-0f4a0fd6e69d491377c12014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Positive-QTOFsplash10-014i-2900000000-0188ad6b7912b23f7bbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Positive-QTOFsplash10-014i-7900000000-0d93cfa48e184455eac22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Positive-QTOFsplash10-05fu-9000000000-ab24ee97250d11f6415c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Negative-QTOFsplash10-03di-0900000000-1eb378ff2b4520168d532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Negative-QTOFsplash10-03di-0900000000-599151a1113226b205862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Negative-QTOFsplash10-03ka-9200000000-c2fda1ede3b9fbe335ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Positive-QTOFsplash10-00di-9100000000-d16a29259a4e945db6b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Positive-QTOFsplash10-0596-9000000000-b668fa43564fde84e8a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Positive-QTOFsplash10-0abc-9000000000-704f5930e12a2ce14f212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Negative-QTOFsplash10-03di-0900000000-e85376f8875d5d8518a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Negative-QTOFsplash10-03di-0900000000-6d8d9358632e495a04cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Negative-QTOFsplash10-03di-7900000000-764d683f04aa8a8a158a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB016730
KNApSAcK IDNot Available
Chemspider ID10963
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11447
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .