Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:48:43 UTC

Update Date

2023-02-21 17:24:26 UTC

HMDB ID

HMDB0034880

Secondary Accession Numbers

HMDB34880

Metabolite Identification

Common Name

3-Methyl-2,4-nonanedione

Description

3-Methyl-2,4-nonanedione 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. 3-Methyl-2,4-nonanedione is a burnt, caramel, and fruity tasting compound. 3-Methyl-2,4-nonanedione has been detected, but not quantified in, several different foods, such as green tea, teas (Camellia sinensis), fats and oils, red tea, and black tea. This could make 3-methyl-2,4-nonanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyl-2,4-nonanedione.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034880
     RDKit          3D
3-Methyl-2,4-nonanedione
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.4483   -0.9061   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.2002   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    0.0440   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    1.1858    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    1.2363    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    0.0878    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.8652    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.0296    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -1.2483    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.0579   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    0.0058   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    0.1203   -1.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -1.6965   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -1.2866    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -0.5352   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691    0.1954    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    1.1814   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -0.9073    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    0.0062   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.2137    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.1290   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    2.1404    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    1.3607   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    0.8796    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -2.0399    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -1.0051    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -1.5899    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -0.1031   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    0.9333   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115   -0.8240   -1.7915 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
  8 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

HMDB0034880
     RDKit          3D
3-Methyl-2,4-nonanedione
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.4483   -0.9061   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.2002   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    0.0440   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    1.1858    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    1.2363    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    0.0878    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.8652    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.0296    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -1.2483    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.0579   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    0.0058   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    0.1203   -1.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -1.6965   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -1.2866    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -0.5352   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691    0.1954    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    1.1814   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -0.9073    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    0.0062   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.2137    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.1290   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    2.1404    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    1.3607   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    0.8796    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -2.0399    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -1.0051    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -1.5899    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -0.1031   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    0.9333   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115   -0.8240   -1.7915 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
  8 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

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       2.048   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.715   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.382   1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.715   1.127   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    3    8   11                                                  
CONECT   10    7    8   12                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0034880
HETATM    1  C1  UNL     1       4.448  -0.906  -0.663  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.646   0.200  -0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.148   0.044  -0.350  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.454   1.186   0.301  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.019   1.236   0.136  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.762   0.088   0.660  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.208  -0.865   1.211  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.230   0.030   0.546  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.802  -1.248   1.161  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.714   0.058  -0.856  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.183   0.006  -1.089  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.004   0.120  -1.834  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.710  -1.696  -0.984  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.163  -1.287   0.075  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.988  -0.535  -1.581  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.769   0.195   1.048  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.013   1.181  -0.412  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.861  -0.907   0.143  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.021   0.006  -1.447  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.774   1.214   1.370  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.869   2.129  -0.142  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.375   2.140   0.714  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.237   1.361  -0.949  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.653   0.880   1.117  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.940  -2.040   0.383  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.823  -1.005   1.520  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.215  -1.590   2.021  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.739  -0.103  -0.156  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.547   0.933  -1.600  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.412  -0.824  -1.791  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    7    8
CONECT    8    9   10   24
CONECT    9   25   26   27
CONECT   10   11   12   12
CONECT   11   28   29   30
END

HMDB0034880
     RDKit          3D
3-Methyl-2,4-nonanedione
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.4483   -0.9061   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.2002   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    0.0440   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    1.1858    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    1.2363    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617    0.0878    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.8652    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.0296    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -1.2483    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.0579   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    0.0058   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    0.1203   -1.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -1.6965   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635   -1.2866    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -0.5352   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691    0.1954    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    1.1814   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -0.9073    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    0.0062   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.2137    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    2.1290   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    2.1404    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    1.3607   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    0.8796    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -2.0399    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -1.0051    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -1.5899    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -0.1031   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    0.9333   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115   -0.8240   -1.7915 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
  8 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methyl-2,4-nonandione	HMDB
3-Methylnonane-2,4-dione	HMDB
3-Octylpentane-2,4-dione	HMDB
3-Methyl-2,4-nonanedione	MeSH

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

3-methylnonane-2,4-dione

Traditional Name

3-methylnonane-2,4-dione

CAS Registry Number

113486-29-6

SMILES

CCCCCC(=O)C(C)C(C)=O

InChI Identifier

InChI=1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3

InChI Key

BGVBGAIWXAXBLP-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0034880)
Cell membrane (HMDB: HMDB0034880)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034880)

Source

Exogenous

Exogenous (HMDB: HMDB0034880)

Food

Food (HMDB: HMDB0034880)

Tea

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0034880)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034880)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	235.00 to 236.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	511.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.661 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.32 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.91	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.09 m³·mol⁻¹	ChemAxon
Polarizability	19.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.173	30932474
DeepCCS	[M-H]-	142.487	30932474
DeepCCS	[M-2H]-	180.175	30932474
DeepCCS	[M+Na]+	155.457	30932474
AllCCS	[M+H]+	142.2	32859911
AllCCS	[M+H-H2O]+	138.3	32859911
AllCCS	[M+NH4]+	145.8	32859911
AllCCS	[M+Na]+	146.9	32859911
AllCCS	[M-H]-	143.9	32859911
AllCCS	[M+Na-2H]-	145.7	32859911
AllCCS	[M+HCOO]-	147.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	6.37 minutes	32390414
Predicted by Siyang on May 30, 2022	15.4199 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	23.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2115.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	502.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	181.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	291.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	630.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	655.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1299.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	423.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1372.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	388.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	378.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	393.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	428.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-2,4-nonanedione	CCCCCC(=O)C(C)C(C)=O	1677.0	Standard polar	33892256
3-Methyl-2,4-nonanedione	CCCCCC(=O)C(C)C(C)=O	1217.5	Standard non polar	33892256
3-Methyl-2,4-nonanedione	CCCCCC(=O)C(C)C(C)=O	1240.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-2,4-nonanedione,1TMS,isomer #1	CCCCCC(O[Si](C)(C)C)=C(C)C(C)=O	1437.2	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,1TMS,isomer #1	CCCCCC(O[Si](C)(C)C)=C(C)C(C)=O	1386.7	Standard non polar	33892256
3-Methyl-2,4-nonanedione,1TMS,isomer #2	CCCCCC(=O)C(C)=C(C)O[Si](C)(C)C	1439.9	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,1TMS,isomer #2	CCCCCC(=O)C(C)=C(C)O[Si](C)(C)C	1404.5	Standard non polar	33892256
3-Methyl-2,4-nonanedione,1TMS,isomer #3	CCCCC=C(O[Si](C)(C)C)C(C)C(C)=O	1389.6	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,1TMS,isomer #3	CCCCC=C(O[Si](C)(C)C)C(C)C(C)=O	1352.6	Standard non polar	33892256
3-Methyl-2,4-nonanedione,1TMS,isomer #4	C=C(O[Si](C)(C)C)C(C)C(=O)CCCCC	1342.8	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,1TMS,isomer #4	C=C(O[Si](C)(C)C)C(C)C(=O)CCCCC	1382.0	Standard non polar	33892256
3-Methyl-2,4-nonanedione,2TMS,isomer #1	C=C(O[Si](C)(C)C)C(C)=C(CCCCC)O[Si](C)(C)C	1542.4	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,2TMS,isomer #1	C=C(O[Si](C)(C)C)C(C)=C(CCCCC)O[Si](C)(C)C	1521.1	Standard non polar	33892256
3-Methyl-2,4-nonanedione,2TMS,isomer #2	CCCCC=C(O[Si](C)(C)C)C(C)=C(C)O[Si](C)(C)C	1571.1	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,2TMS,isomer #2	CCCCC=C(O[Si](C)(C)C)C(C)=C(C)O[Si](C)(C)C	1514.5	Standard non polar	33892256
3-Methyl-2,4-nonanedione,2TMS,isomer #3	C=C(O[Si](C)(C)C)C(C)C(=CCCCC)O[Si](C)(C)C	1495.7	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,2TMS,isomer #3	C=C(O[Si](C)(C)C)C(C)C(=CCCCC)O[Si](C)(C)C	1485.7	Standard non polar	33892256
3-Methyl-2,4-nonanedione,1TBDMS,isomer #1	CCCCCC(O[Si](C)(C)C(C)(C)C)=C(C)C(C)=O	1664.1	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,1TBDMS,isomer #1	CCCCCC(O[Si](C)(C)C(C)(C)C)=C(C)C(C)=O	1589.3	Standard non polar	33892256
3-Methyl-2,4-nonanedione,1TBDMS,isomer #2	CCCCCC(=O)C(C)=C(C)O[Si](C)(C)C(C)(C)C	1659.2	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,1TBDMS,isomer #2	CCCCCC(=O)C(C)=C(C)O[Si](C)(C)C(C)(C)C	1607.8	Standard non polar	33892256
3-Methyl-2,4-nonanedione,1TBDMS,isomer #3	CCCCC=C(O[Si](C)(C)C(C)(C)C)C(C)C(C)=O	1616.2	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,1TBDMS,isomer #3	CCCCC=C(O[Si](C)(C)C(C)(C)C)C(C)C(C)=O	1537.4	Standard non polar	33892256
3-Methyl-2,4-nonanedione,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)CCCCC	1564.6	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,1TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)CCCCC	1582.0	Standard non polar	33892256
3-Methyl-2,4-nonanedione,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CCCCC)O[Si](C)(C)C(C)(C)C	1983.1	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(C)=C(CCCCC)O[Si](C)(C)C(C)(C)C	1918.4	Standard non polar	33892256
3-Methyl-2,4-nonanedione,2TBDMS,isomer #2	CCCCC=C(O[Si](C)(C)C(C)(C)C)C(C)=C(C)O[Si](C)(C)C(C)(C)C	2002.8	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,2TBDMS,isomer #2	CCCCC=C(O[Si](C)(C)C(C)(C)C)C(C)=C(C)O[Si](C)(C)C(C)(C)C	1928.9	Standard non polar	33892256
3-Methyl-2,4-nonanedione,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(C)C(=CCCCC)O[Si](C)(C)C(C)(C)C	1952.3	Semi standard non polar	33892256
3-Methyl-2,4-nonanedione,2TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(C)C(=CCCCC)O[Si](C)(C)C(C)(C)C	1889.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-2,4-nonanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9100000000-140a68c0405c550868a7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-2,4-nonanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-2,4-nonanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 10V, Positive-QTOF	splash10-00di-2900000000-f5296ca6bd86a3f02d3c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 20V, Positive-QTOF	splash10-0002-9200000000-135baf39d468d8ad6658	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 40V, Positive-QTOF	splash10-0a4i-9000000000-c40f53abdfcb471712fb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 10V, Negative-QTOF	splash10-014i-1900000000-e8a66447d39990b823a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 20V, Negative-QTOF	splash10-01b9-6900000000-3831c27d8f31a17283d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 40V, Negative-QTOF	splash10-0600-9200000000-5eed12a33c24be5fe3c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 10V, Negative-QTOF	splash10-016r-0900000000-d3dd81cef7234aee26b7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 20V, Negative-QTOF	splash10-014i-9700000000-8d24207fef9ecc87fdc7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 40V, Negative-QTOF	splash10-0006-9000000000-7542dadafec7a667821e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 10V, Positive-QTOF	splash10-00dj-9500000000-e315b1dcee900e09b3e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 20V, Positive-QTOF	splash10-007n-9200000000-899745b4ffdd43b8e05f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-2,4-nonanedione 40V, Positive-QTOF	splash10-0007-9000000000-c2b89c1e7bac91b47301	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013455

KNApSAcK ID

Not Available

Chemspider ID

461444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

529481

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1552451

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Methyl-2,4-nonanedione (HMDB0034880)

MOL for HMDB0034880 (3-Methyl-2,4-nonanedione)

3D MOL for HMDB0034880 (3-Methyl-2,4-nonanedione)

3D SDF for HMDB0034880 (3-Methyl-2,4-nonanedione)

3D-SDF for HMDB0034880 (3-Methyl-2,4-nonanedione)

PDB for HMDB0034880 (3-Methyl-2,4-nonanedione)

3D PDB for HMDB0034880 (3-Methyl-2,4-nonanedione)

SMILES for HMDB0034880 (3-Methyl-2,4-nonanedione)

INCHI for HMDB0034880 (3-Methyl-2,4-nonanedione)

Structure for HMDB0034880 (3-Methyl-2,4-nonanedione)

3D Structure for HMDB0034880 (3-Methyl-2,4-nonanedione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra