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Showing metabocard for 2,6-Dimethyl-2,4-heptadiene (HMDB0031415)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:00 UTC
Update Date2022-03-07 02:52:58 UTC
HMDB IDHMDB0031415
Secondary Accession Numbers
  • HMDB31415
Metabolite Identification
Common Name2,6-Dimethyl-2,4-heptadiene
Description2,6-Dimethyl-2,4-heptadiene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 2,6-Dimethyl-2,4-heptadiene has been detected, but not quantified in, herbs and spices. This could make 2,6-dimethyl-2,4-heptadiene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Dimethyl-2,4-heptadiene.
Structure
Data?1563862123
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031415 (2,6-Dimethyl-2,4-heptadiene)


  Mrv0541 05061305562D          

  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
    3.3000    0.0000    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
   -0.4125    0.7145    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
    2.0625    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
    2.4750    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
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
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3D MOL for HMDB0031415 (2,6-Dimethyl-2,4-heptadiene)

HMDB0031415
     RDKit          3D
2,6-Dimethyl-2,4-heptadiene
 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.8672   -1.1255   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    0.0708   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    1.1097    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    0.1923    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -0.8681   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -0.7949   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.3318    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.3147    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    0.9727   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -1.2092   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -1.0275   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.0025   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    0.7727    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    2.1088    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    1.1451   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.0862    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -1.7309   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -1.6105   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    1.0912    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -1.2662    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.6323    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.3315    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    1.4880   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    0.1860   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    1.6956   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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3D SDF for HMDB0031415 (2,6-Dimethyl-2,4-heptadiene)


  Mrv0541 05061305562D          

  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
    3.3000    0.0000    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
   -0.4125    0.7145    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
    2.0625    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
    2.4750    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
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031415

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)\C=C/C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16/c1-8(2)6-5-7-9(3)4/h5-8H,1-4H3/b6-5-

> <INCHI_KEY>
HQTKNGJJNNTBLG-WAYWQWQTSA-N

> <FORMULA>
C9H16

> <MOLECULAR_WEIGHT>
124.2233

> <EXACT_MASS>
124.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.633194370541496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-2,6-dimethylhepta-2,4-diene

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.382243612333333

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.07300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-2,6-dimethylhepta-2,4-diene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031415 (2,6-Dimethyl-2,4-heptadiene)

HMDB0031415
     RDKit          3D
2,6-Dimethyl-2,4-heptadiene
 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.8672   -1.1255   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874    0.0708   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    1.1097    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    0.1923    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -0.8681   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -0.7949   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.3318    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.3147    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    0.9727   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -1.2092   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -1.0275   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.0025   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    0.7727    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    2.1088    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221    1.1451   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    1.0862    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -1.7309   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -1.6105   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    1.0912    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -1.2662    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.6323    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.3315    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    1.4880   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    0.1860   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    1.6956   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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PDB for HMDB0031415 (2,6-Dimethyl-2,4-heptadiene)

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       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   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    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    1    2    6                                                  
CONECT    9    3    4    7                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0031415 (2,6-Dimethyl-2,4-heptadiene)

COMPND    HMDB0031415
HETATM    1  C1  UNL     1      -2.867  -1.125  -0.688  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.287   0.071  -0.032  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.224   1.110   0.449  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.955   0.192   0.112  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.111  -0.868  -0.385  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.184  -0.795  -0.267  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.870   0.332   0.360  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.851  -0.315   1.365  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.811   0.973  -0.682  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.394  -1.209  -1.687  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.938  -1.028  -0.845  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.622  -2.002  -0.037  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.613   0.773   1.447  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.748   2.109   0.525  1.00  0.00           H  
HETATM   15  H6  UNL     1      -4.122   1.145  -0.215  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.646   1.086   0.593  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.604  -1.731  -0.862  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.807  -1.611  -0.651  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.280   1.091   0.842  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.394  -1.266   1.761  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.779  -0.632   0.848  1.00  0.00           H  
HETATM   22  H13 UNL     1       3.043   0.331   2.216  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.649   1.488  -0.158  1.00  0.00           H  
HETATM   24  H15 UNL     1       3.229   0.186  -1.320  1.00  0.00           H  
HETATM   25  H16 UNL     1       2.237   1.696  -1.304  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4    4
CONECT    3   13   14   15
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   23   24   25
END
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SMILES for HMDB0031415 (2,6-Dimethyl-2,4-heptadiene)

CC(C)\C=C/C=C(C)C
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INCHI for HMDB0031415 (2,6-Dimethyl-2,4-heptadiene)

InChI=1S/C9H16/c1-8(2)6-5-7-9(3)4/h5-8H,1-4H3/b6-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
AmpcppHMDB
Phosphomethylphosphonic acid adenosyl esterHMDB
Chemical FormulaC9H16
Average Molecular Weight124.2233
Monoisotopic Molecular Weight124.125200512
IUPAC Name(4Z)-2,6-dimethylhepta-2,4-diene
Traditional Name(4Z)-2,6-dimethylhepta-2,4-diene
CAS Registry Number4634-87-1
SMILES
CC(C)\C=C/C=C(C)C
InChI Identifier
InChI=1S/C9H16/c1-8(2)6-5-7-9(3)4/h5-8H,1-4H3/b6-5-
InChI KeyHQTKNGJJNNTBLG-WAYWQWQTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Alkadiene
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.82 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP4.17ALOGPS
logP3.38ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.07 m³·mol⁻¹ChemAxon
Polarizability16.63 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]+132.46431661259
DarkChem[M-H]-127.14631661259
DeepCCS[M+H]+138.61730932474
DeepCCS[M-H]-135.96830932474
DeepCCS[M-2H]-172.43730932474
DeepCCS[M+Na]+147.75230932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.432859911
AllCCS[M+NH4]+130.732859911
AllCCS[M+Na]+131.932859911
AllCCS[M-H]-129.032859911
AllCCS[M+Na-2H]-131.732859911
AllCCS[M+HCOO]-134.832859911

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. 6.04 minutes32390414
Predicted by Siyang on May 30, 202219.662 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.02 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid40.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2419.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid725.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid272.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid492.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid739.2 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 Acid665.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)133.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1532.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid592.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1355.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid575.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid488.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate566.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA592.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water56.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dimethyl-2,4-heptadieneCC(C)\C=C/C=C(C)C1184.6Standard polar33892256
2,6-Dimethyl-2,4-heptadieneCC(C)\C=C/C=C(C)C892.6Standard non polar33892256
2,6-Dimethyl-2,4-heptadieneCC(C)\C=C/C=C(C)C899.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-2,4-heptadiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-05al-9300000000-71bebbb1b0faf96ced202017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-2,4-heptadiene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 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 - 2,6-Dimethyl-2,4-heptadiene 10V, Positive-QTOFsplash10-004i-1900000000-19e4113abf45a8854adb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 20V, Positive-QTOFsplash10-004i-7900000000-75659fb5aa654c1738e32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 40V, Positive-QTOFsplash10-0ldi-9000000000-16e98d64c4f1015531342016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 10V, Negative-QTOFsplash10-00di-0900000000-02796df72f4828046c872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 20V, Negative-QTOFsplash10-00di-0900000000-c8d13d46dd161f3969832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 40V, Negative-QTOFsplash10-0ab9-9600000000-86c9a3ec839b95a83a9e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 10V, Negative-QTOFsplash10-00di-0900000000-06652a70e87fd70d72e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 20V, Negative-QTOFsplash10-00di-0900000000-ce56ddd88640d0be8c882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 40V, Negative-QTOFsplash10-06tf-9100000000-fd1f577420c3fae9124b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 10V, Positive-QTOFsplash10-0aor-9200000000-7a71029055190bbc45ff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 20V, Positive-QTOFsplash10-00lr-9000000000-bc1dc280710893346ff82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-2,4-heptadiene 40V, Positive-QTOFsplash10-00kf-9000000000-7806937104bf52cbb8292021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB003492
KNApSAcK IDNot Available
Chemspider ID30776901
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56999211
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1826311
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.. .