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Showing metabocard for Methyl hexyl ether (HMDB0032407)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:39 UTC
Update Date2023-02-21 17:22:05 UTC
HMDB IDHMDB0032407
Secondary Accession Numbers
  • HMDB32407
Metabolite Identification
Common NameMethyl hexyl ether
DescriptionMethyl hexyl ether, also known as 1-methoxy-hexane or hexyl methyl ether, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on Methyl hexyl ether.
Structure
Data?1677000125
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032407 (Methyl hexyl ether)

  Mrv0541 05061306302D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    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
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032407 (Methyl hexyl ether)

HMDB0032407
     RDKit          3D
Methyl hexyl ether
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.2861   -0.4783    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -0.0883   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.6637    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    1.0916   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.0432   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -1.0233    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -0.4675    0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    0.1084    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -1.2539   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    0.3748    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -0.8886    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    0.6083   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.0283   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    1.5994    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    0.1137    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    1.7405   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    1.7450    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.6006   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    0.3487   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538   -1.5043    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -1.8521   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -0.6017   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    0.4941    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    0.9419   -0.2410 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
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3D SDF for HMDB0032407 (Methyl hexyl ether)

  Mrv0541 05061306302D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    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
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032407

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3

> <INCHI_KEY>
ICBJCVRQDSQPGI-UHFFFAOYSA-N

> <FORMULA>
C7H16O

> <MOLECULAR_WEIGHT>
116.2013

> <EXACT_MASS>
116.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.41556085768742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxyhexane

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.3375857796666666

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.100778739698077

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
36.088100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexane, 1-methoxy-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032407 (Methyl hexyl ether)

HMDB0032407
     RDKit          3D
Methyl hexyl ether
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.2861   -0.4783    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -0.0883   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    0.6637    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    1.0916   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.0432   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -1.0233    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -0.4675    0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    0.1084    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -1.2539   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    0.3748    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -0.8886    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    0.6083   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.0283   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    1.5994    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    0.1137    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    1.7405   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    1.7450    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.6006   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    0.3487   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538   -1.5043    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -1.8521   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125   -0.6017   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    0.4941    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    0.9419   -0.2410 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
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
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PDB for HMDB0032407 (Methyl hexyl ether)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.955   2.667   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    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0032407 (Methyl hexyl ether)

COMPND    HMDB0032407
HETATM    1  C1  UNL     1       3.286  -0.478   0.468  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.106  -0.088  -0.418  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.093   0.664   0.423  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.105   1.092  -0.360  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.862  -0.043  -0.971  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.384  -1.023   0.033  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.240  -0.468   0.944  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.383   0.108   0.416  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.911  -1.254  -0.033  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.948   0.375   0.677  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.861  -0.889   1.414  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.487   0.608  -1.188  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.697  -1.028  -0.841  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.617   1.599   0.757  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.819   0.114   1.334  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.244   1.740  -1.213  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.725   1.745   0.273  1.00  0.00           H  
HETATM   18  H10 UNL     1      -0.138  -0.601  -1.612  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.688   0.349  -1.598  1.00  0.00           H  
HETATM   20  H12 UNL     1      -0.554  -1.504   0.590  1.00  0.00           H  
HETATM   21  H13 UNL     1      -1.925  -1.852  -0.474  1.00  0.00           H  
HETATM   22  H14 UNL     1      -4.012  -0.602  -0.149  1.00  0.00           H  
HETATM   23  H15 UNL     1      -3.983   0.494   1.293  1.00  0.00           H  
HETATM   24  H16 UNL     1      -3.068   0.942  -0.241  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8
CONECT    8   22   23   24
END
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SMILES for HMDB0032407 (Methyl hexyl ether)

CCCCCCOC
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INCHI for HMDB0032407 (Methyl hexyl ether)

InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methoxy-hexaneHMDB
1-MethoxyhexaneHMDB
Ether, hexyl methylHMDB
Hexyl methyl etherHMDB
Methyl-N-hexyl etherHMDB
Methyl hexyl etherMeSH
Chemical FormulaC7H16O
Average Molecular Weight116.2013
Monoisotopic Molecular Weight116.120115134
IUPAC Name1-methoxyhexane
Traditional Namehexane, 1-methoxy-
CAS Registry Number4747-07-3
SMILES
CCCCCCOC
InChI Identifier
InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
InChI KeyICBJCVRQDSQPGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
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
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 IDFDB009842
KNApSAcK IDNot Available
Chemspider ID70849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78484
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. (). EAFUS: Everything Added to Food in the United States.. .