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Showing metabocard for 2,4-Nonanedione (HMDB0031263)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:59 UTC
Update Date2023-02-21 17:20:13 UTC
HMDB IDHMDB0031263
Secondary Accession Numbers
  • HMDB31263
Metabolite Identification
Common Name2,4-Nonanedione
Description2,4-Nonanedione, also known as caproylacetone or nonane-2,4-dione, belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Based on a literature review very few articles have been published on 2,4-Nonanedione.
Structure
Data?1677000013
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031263 (2,4-Nonanedione)


  Mrv0541 05061305502D          

 11 10  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    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
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031263 (2,4-Nonanedione)

HMDB0031263
     RDKit          3D
2,4-Nonanedione
 27 26  0  0  0  0  0  0  0  0999 V2000
    4.3989   -0.2370   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -0.5285   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    0.6103    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.4103    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    0.2755   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    0.0787   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -0.0366   -2.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    0.0168   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -0.1884   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -0.2939    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -0.2759   -1.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080   -0.1725    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864   -1.0139   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.7703   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -1.4836    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -0.5883   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.8166    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    1.5390   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    1.2422    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -0.5359    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.6715   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.1040   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    0.9738    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -0.7838    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887   -1.0914   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.5778    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984    0.6416    0.3506 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  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
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0031263 (2,4-Nonanedione)


  Mrv0541 05061305502D          

 11 10  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    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
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031263

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3

> <INCHI_KEY>
KFBXUKHERGLHLG-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.23068551750782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonane-2,4-dione

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.362375619

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.060955963494411

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1557395877828025

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
44.51990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonane-2,4-dione

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031263 (2,4-Nonanedione)

HMDB0031263
     RDKit          3D
2,4-Nonanedione
 27 26  0  0  0  0  0  0  0  0999 V2000
    4.3989   -0.2370   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -0.5285   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    0.6103    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532    0.4103    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    0.2755   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    0.0787   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -0.0366   -2.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    0.0168   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -0.1884   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -0.2939    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -0.2759   -1.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080   -0.1725    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9864   -1.0139   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.7703   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -1.4836    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -0.5883   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.8166    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    1.5390   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    1.2422    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -0.5359    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.6715   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.1040   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    0.9738    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757   -0.7838    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887   -1.0914   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -0.5778    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984    0.6416    0.3506 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  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
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

PDB for HMDB0031263 (2,4-Nonanedione)

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      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.715   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.382   1.127   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.715   1.127   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    8    9                                                       
CONECT    8    2    7   10                                                  
CONECT    9    6    7   11                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0031263 (2,4-Nonanedione)

COMPND    HMDB0031263
HETATM    1  C1  UNL     1       4.399  -0.237  -0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.915  -0.528  -0.185  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.150   0.610   0.433  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.653   0.410   0.416  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.208   0.275  -0.995  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.250   0.079  -1.153  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.661  -0.037  -2.295  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.205   0.017  -0.032  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.590  -0.188  -0.519  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.779  -0.294   0.359  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.760  -0.276  -1.720  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.708  -0.173   0.948  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.986  -1.014  -0.636  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.573   0.770  -0.552  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.704  -1.484   0.299  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.692  -0.588  -1.281  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.536   0.817   1.449  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.370   1.539  -0.162  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.189   1.242   0.962  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.447  -0.536   0.993  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.674  -0.672  -1.399  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.608   1.104  -1.602  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.228   0.974   0.567  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.976  -0.784   0.696  1.00  0.00           H  
HETATM   25  H14 UNL     1      -5.489  -1.091  -0.008  1.00  0.00           H  
HETATM   26  H15 UNL     1      -4.476  -0.578   1.384  1.00  0.00           H  
HETATM   27  H16 UNL     1      -5.398   0.642   0.351  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    8
CONECT    8    9   23   24
CONECT    9   10   11   11
CONECT   10   25   26   27
END
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SMILES for HMDB0031263 (2,4-Nonanedione)

CCCCCC(=O)CC(C)=O
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INCHI for HMDB0031263 (2,4-Nonanedione)

InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CaproylacetoneHMDB
Nonane-2,4-dioneHMDB
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Namenonane-2,4-dione
Traditional Namenonane-2,4-dione
CAS Registry Number6175-23-1
SMILES
CCCCCC(=O)CC(C)=O
InChI Identifier
InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3
InChI KeyKFBXUKHERGLHLG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentBeta-diketones
Alternative Parents
Substituents
  • 1,3-diketone
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-18 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.43 g/LALOGPS
logP2.34ALOGPS
logP2.36ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)8.06ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.52 m³·mol⁻¹ChemAxon
Polarizability18.23 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
DeepCCS[M+H]+142.29230932474
DeepCCS[M-H]-139.19130932474
DeepCCS[M-2H]-176.51430932474
DeepCCS[M+Na]+151.51530932474
AllCCS[M+H]+138.632859911
AllCCS[M+H-H2O]+134.532859911
AllCCS[M+NH4]+142.332859911
AllCCS[M+Na]+143.432859911
AllCCS[M-H]-139.332859911
AllCCS[M+Na-2H]-141.232859911
AllCCS[M+HCOO]-143.432859911

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. 5.95 minutes32390414
Predicted by Siyang on May 30, 202214.3065 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.12 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1921.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid462.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid171.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid282.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid298.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid574.3 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 Acid602.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)79.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1249.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid394.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1239.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid362.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid378.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate398.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA398.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water15.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-NonanedioneCCCCCC(=O)CC(C)=O1688.9Standard polar33892256
2,4-NonanedioneCCCCCC(=O)CC(C)=O1153.9Standard non polar33892256
2,4-NonanedioneCCCCCC(=O)CC(C)=O1163.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Nonanedione,1TMS,isomer #1CCCCCC(=CC(C)=O)O[Si](C)(C)C1401.5Semi standard non polar33892256
2,4-Nonanedione,1TMS,isomer #1CCCCCC(=CC(C)=O)O[Si](C)(C)C1360.8Standard non polar33892256
2,4-Nonanedione,1TMS,isomer #2CCCCC=C(CC(C)=O)O[Si](C)(C)C1366.8Semi standard non polar33892256
2,4-Nonanedione,1TMS,isomer #2CCCCC=C(CC(C)=O)O[Si](C)(C)C1358.8Standard non polar33892256
2,4-Nonanedione,1TMS,isomer #3CCCCCC(=O)C=C(C)O[Si](C)(C)C1385.4Semi standard non polar33892256
2,4-Nonanedione,1TMS,isomer #3CCCCCC(=O)C=C(C)O[Si](C)(C)C1349.7Standard non polar33892256
2,4-Nonanedione,1TMS,isomer #4C=C(CC(=O)CCCCC)O[Si](C)(C)C1334.1Semi standard non polar33892256
2,4-Nonanedione,1TMS,isomer #4C=C(CC(=O)CCCCC)O[Si](C)(C)C1349.2Standard non polar33892256
2,4-Nonanedione,2TMS,isomer #1C=C(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C1483.3Semi standard non polar33892256
2,4-Nonanedione,2TMS,isomer #1C=C(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C1515.7Standard non polar33892256
2,4-Nonanedione,2TMS,isomer #2CCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C1550.1Semi standard non polar33892256
2,4-Nonanedione,2TMS,isomer #2CCCCC=C(C=C(C)O[Si](C)(C)C)O[Si](C)(C)C1528.8Standard non polar33892256
2,4-Nonanedione,2TMS,isomer #3C=C(CC(=CCCCC)O[Si](C)(C)C)O[Si](C)(C)C1486.9Semi standard non polar33892256
2,4-Nonanedione,2TMS,isomer #3C=C(CC(=CCCCC)O[Si](C)(C)C)O[Si](C)(C)C1522.4Standard non polar33892256
2,4-Nonanedione,1TBDMS,isomer #1CCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C1623.9Semi standard non polar33892256
2,4-Nonanedione,1TBDMS,isomer #1CCCCCC(=CC(C)=O)O[Si](C)(C)C(C)(C)C1563.2Standard non polar33892256
2,4-Nonanedione,1TBDMS,isomer #2CCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C1580.5Semi standard non polar33892256
2,4-Nonanedione,1TBDMS,isomer #2CCCCC=C(CC(C)=O)O[Si](C)(C)C(C)(C)C1557.6Standard non polar33892256
2,4-Nonanedione,1TBDMS,isomer #3CCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C1609.5Semi standard non polar33892256
2,4-Nonanedione,1TBDMS,isomer #3CCCCCC(=O)C=C(C)O[Si](C)(C)C(C)(C)C1557.3Standard non polar33892256
2,4-Nonanedione,1TBDMS,isomer #4C=C(CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C1538.1Semi standard non polar33892256
2,4-Nonanedione,1TBDMS,isomer #4C=C(CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C1541.5Standard non polar33892256
2,4-Nonanedione,2TBDMS,isomer #1C=C(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1949.9Semi standard non polar33892256
2,4-Nonanedione,2TBDMS,isomer #1C=C(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1895.1Standard non polar33892256
2,4-Nonanedione,2TBDMS,isomer #2CCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2006.4Semi standard non polar33892256
2,4-Nonanedione,2TBDMS,isomer #2CCCCC=C(C=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1913.2Standard non polar33892256
2,4-Nonanedione,2TBDMS,isomer #3C=C(CC(=CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1933.2Semi standard non polar33892256
2,4-Nonanedione,2TBDMS,isomer #3C=C(CC(=CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1904.4Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB003304
KNApSAcK IDNot Available
Chemspider ID72551
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80314
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.. .