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Showing metabocard for (±)-2,6-Dimethyl-5-heptenal (HMDB0031834)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:46 UTC
Update Date2023-02-21 17:21:20 UTC
HMDB IDHMDB0031834
Secondary Accession Numbers
  • HMDB31834
Metabolite Identification
Common Name(±)-2,6-Dimethyl-5-heptenal
Description(±)-2,6-Dimethyl-5-heptenal, also known as 2,6-dimethylhept-5-en-1-al or 2,6-DMH, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, (±)-2,6-dimethyl-5-heptenal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on (±)-2,6-Dimethyl-5-heptenal.
Structure
Data?1677000080
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031834 ((±)-2,6-Dimethyl-5-heptenal)


  Mrv0541 05061306092D          

 10  9  0  0  0  0            999 V2000
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    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
   -1.8414   -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
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    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
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031834 ((±)-2,6-Dimethyl-5-heptenal)

HMDB0031834
     RDKit          3D
(±)-2,6-Dimethyl-5-heptenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.8265    1.2571    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    0.2174    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    0.0753   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.4505    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.4862    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -1.0747    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.2373    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.2193   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.5179    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -0.1173    0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    2.1599   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.8303    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    1.4478    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -0.3626   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -0.4973   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    1.1136   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.2506    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.7254   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -2.3937    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -0.9379    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.8376    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    1.0809    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -0.8186   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.7148   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.8071   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    1.2738    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 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
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0031834 ((±)-2,6-Dimethyl-5-heptenal)


  Mrv0541 05061306092D          

 10  9  0  0  0  0            999 V2000
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    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
   -1.8414   -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
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    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
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031834

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC=C(C)C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3

> <INCHI_KEY>
YGFGZTXGYTUXBA-UHFFFAOYSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.16224934029376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylhept-5-enal

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.521274433666667

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.801910005983117

> <JCHEM_PKA_STRONGEST_BASIC>
-7.01451510136729

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.722300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylhept-5-en-1-al

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031834 ((±)-2,6-Dimethyl-5-heptenal)

HMDB0031834
     RDKit          3D
(±)-2,6-Dimethyl-5-heptenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.8265    1.2571    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    0.2174    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    0.0753   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278   -0.4505    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.4862    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -1.0747    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.2373    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.2193   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.5179    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -0.1173    0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    2.1599   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.8303    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    1.4478    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -0.3626   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -0.4973   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    1.1136   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.2506    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.7254   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -2.3937    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -0.9379    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.8376    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    1.0809    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -0.8186   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.7148   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.8071   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    1.2738    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 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
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0031834 ((±)-2,6-Dimethyl-5-heptenal)

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      -6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.771   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.437  -1.334   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      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.231  -0.564   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    9   10                                                       
CONECT    8    1    2    5                                                  
CONECT    9    3    6    7                                                  
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031834 ((±)-2,6-Dimethyl-5-heptenal)

COMPND    HMDB0031834
HETATM    1  C1  UNL     1      -2.826   1.257   0.515  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.854   0.217   0.000  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.842   0.075  -1.466  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.128  -0.451   0.856  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.148  -1.486   0.477  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.233  -1.075   0.971  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.689   0.237   0.387  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.779   0.219  -1.106  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.040   0.518   0.935  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.996  -0.117   0.519  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.715   2.160  -0.126  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.838   0.830   0.344  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.652   1.448   1.580  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.844  -0.363  -1.751  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.024  -0.497  -1.892  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.872   1.114  -1.907  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.233  -0.251   1.916  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.102  -1.725  -0.582  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.413  -2.394   1.093  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.147  -0.938   2.067  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.978  -1.838   0.692  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.023   1.081   0.671  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.711  -0.819  -1.533  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.719   0.715  -1.422  1.00  0.00           H  
HETATM   25  H15 UNL     1       0.963   0.807  -1.588  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.213   1.274   1.701  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4    4
CONECT    3   14   15   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   10   26
END
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SMILES for HMDB0031834 ((±)-2,6-Dimethyl-5-heptenal)

CC(CCC=C(C)C)C=O
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INCHI for HMDB0031834 ((±)-2,6-Dimethyl-5-heptenal)

InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,6-Dimethylhept-5-en-1-alHMDB
2,6-DMHHMDB
Dimethyl heptenalHMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name2,6-dimethylhept-5-enal
Traditional Name2,6-dimethylhept-5-en-1-al
CAS Registry NumberNot Available
SMILES
CC(CCC=C(C)C)C=O
InChI Identifier
InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3
InChI KeyYGFGZTXGYTUXBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
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 Solubility1.22 g/LALOGPS
logP2.69ALOGPS
logP2.52ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.8ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.16 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]+131.26831661259
DarkChem[M-H]-129.73131661259
DeepCCS[M+H]+136.9530932474
DeepCCS[M-H]-134.02730932474
DeepCCS[M-2H]-170.87730932474
DeepCCS[M+Na]+146.02830932474
AllCCS[M+H]+132.932859911
AllCCS[M+H-H2O]+128.832859911
AllCCS[M+NH4]+136.832859911
AllCCS[M+Na]+137.932859911
AllCCS[M-H]-133.732859911
AllCCS[M+Na-2H]-136.032859911
AllCCS[M+HCOO]-138.732859911

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. 5.72 minutes32390414
Predicted by Siyang on May 30, 202215.4555 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.48 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid24.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2160.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid536.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid202.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid334.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid148.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid569.3 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 Acid676.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1214.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid488.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1187.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid416.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid366.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate433.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA516.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water14.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(??)-2,6-Dimethyl-5-heptenalCC(CCC=C(C)C)C=O1375.5Standard polar33892256
(??)-2,6-Dimethyl-5-heptenalCC(CCC=C(C)C)C=O1027.2Standard non polar33892256
(??)-2,6-Dimethyl-5-heptenalCC(CCC=C(C)C)C=O1045.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(±)-2,6-Dimethyl-5-heptenal,1TMS,isomer #1CC(C)=CCCC(C)=CO[Si](C)(C)C1243.8Semi standard non polar33892256
(±)-2,6-Dimethyl-5-heptenal,1TMS,isomer #1CC(C)=CCCC(C)=CO[Si](C)(C)C1190.1Standard non polar33892256
(±)-2,6-Dimethyl-5-heptenal,1TBDMS,isomer #1CC(C)=CCCC(C)=CO[Si](C)(C)C(C)(C)C1467.8Semi standard non polar33892256
(±)-2,6-Dimethyl-5-heptenal,1TBDMS,isomer #1CC(C)=CCCC(C)=CO[Si](C)(C)C(C)(C)C1400.9Standard 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 IDFDB008513
KNApSAcK IDNot Available
Chemspider ID54976
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61016
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.. .