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Showing metabocard for 2-Methyloctanal (HMDB0031684)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:50 UTC
Update Date2023-02-21 17:21:10 UTC
HMDB IDHMDB0031684
Secondary Accession Numbers
  • HMDB31684
Metabolite Identification
Common Name2-Methyloctanal
Description2-Methyloctanal 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. Based on a literature review very few articles have been published on 2-Methyloctanal.
Structure
Data?1677000070
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031684 (2-Methyloctanal)

  Mrv0541 05061306042D          

 10  9  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    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
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031684 (2-Methyloctanal)

HMDB0031684
     RDKit          3D
2-Methyloctanal
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.7656    0.2955   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -1.1029   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -0.9706    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.2513   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -0.1900   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.5039   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    0.6149   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    1.3730    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795   -0.7416   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -0.8740   -0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    1.0622    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    0.4891   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    0.4310    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -1.7545   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -1.5481    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -0.4105    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -1.9767    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    0.8055   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -0.7635   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -1.2458    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    0.3892    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    1.5294   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -0.0276   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    1.1400   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.0217    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    0.6897    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    2.0837    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -1.5717   -0.1072 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  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
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
M  END
Download

3D SDF for HMDB0031684 (2-Methyloctanal)

  Mrv0541 05061306042D          

 10  9  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    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
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031684

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
ZKPFRIDJMMOODR-UHFFFAOYSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.28039453373055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyloctanal

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.084403483666667

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.07506216742676

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014270694528455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.9247

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanal, 2-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031684 (2-Methyloctanal)

HMDB0031684
     RDKit          3D
2-Methyloctanal
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.7656    0.2955   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -1.1029   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -0.9706    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.2513   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -0.1900   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.5039   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    0.6149   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    1.3730    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795   -0.7416   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -0.8740   -0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    1.0622    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    0.4891   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    0.4310    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -1.7545   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -1.5481    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -0.4105    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -1.9767    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    0.8055   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -0.7635   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209   -1.2458    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    0.3892    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    1.5294   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969   -0.0276   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    1.1400   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.0217    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    0.6897    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    2.0837    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -1.5717   -0.1072 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  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
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
M  END
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PDB for HMDB0031684 (2-Methyloctanal)

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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.278  -1.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.278  -3.231   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.946  -3.231   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9   10                                                       
CONECT    9    2    7    8                                                  
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031684 (2-Methyloctanal)

COMPND    HMDB0031684
HETATM    1  C1  UNL     1      -3.766   0.295  -0.370  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.236  -1.103  -0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.814  -0.971   0.361  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.937  -0.251  -0.646  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.460  -0.190  -0.011  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.414   0.504  -0.923  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.801   0.615  -0.391  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.892   1.373   0.904  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.380  -0.742  -0.227  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.595  -0.874  -0.232  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.108   1.062   0.118  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.795   0.489  -1.459  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.779   0.431   0.089  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.308  -1.755  -1.011  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.859  -1.548   0.660  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.768  -0.411   1.311  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.399  -1.977   0.560  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.256   0.805  -0.762  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.909  -0.763  -1.617  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.721  -1.246   0.188  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.317   0.389   0.937  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.013   1.529  -1.149  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.397  -0.028  -1.897  1.00  0.00           H  
HETATM   24  H14 UNL     1       3.445   1.140  -1.145  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.793   2.022   0.900  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.982   0.690   1.783  1.00  0.00           H  
HETATM   27  H17 UNL     1       2.027   2.084   1.025  1.00  0.00           H  
HETATM   28  H18 UNL     1       2.698  -1.572  -0.107  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   24
CONECT    8   25   26   27
CONECT    9   10   10   28
END
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SMILES for HMDB0031684 (2-Methyloctanal)

CCCCCCC(C)C=O
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INCHI for HMDB0031684 (2-Methyloctanal)

InChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-octanalHMDB
2-MethyloctanaldehydeHMDB
alpha-MethyloctanalHMDB
FEMA 2727HMDB
Methyl hexyl acetaldehydeHMDB
MethylhexylacetaldehydeHMDB
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Name2-methyloctanal
Traditional Nameoctanal, 2-methyl-
CAS Registry Number7786-29-0
SMILES
CCCCCCC(C)C=O
InChI Identifier
InChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3
InChI KeyZKPFRIDJMMOODR-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point82.00 to 83.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility152.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.305 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
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 IDFDB008345
KNApSAcK IDNot Available
Chemspider ID22986
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24583
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032811
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.. .