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Showing metabocard for 7-Hexyl-2-oxepanone (HMDB0038895)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:38 UTC
Update Date2023-02-21 17:26:46 UTC
HMDB IDHMDB0038895
Secondary Accession Numbers
  • HMDB38895
Metabolite Identification
Common Name7-Hexyl-2-oxepanone
Description7-Hexyl-2-oxepanone belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. 7-Hexyl-2-oxepanone is a sweet, celery, and fruity tasting compound. Based on a literature review very few articles have been published on 7-Hexyl-2-oxepanone.
Structure
Data?1677000406
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038895 (7-Hexyl-2-oxepanone)


  Mrv0541 05061310432D          

 14 14  0  0  0  0            999 V2000
    0.5893    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    5.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578    4.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    6.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    6.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    7.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    6.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038895 (7-Hexyl-2-oxepanone)

HMDB0038895
     RDKit          3D
7-Hexyl-2-oxepanone
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.8825    0.8459    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.4962    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -0.7221   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    0.2984   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.0124   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.0474    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -0.2428    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -0.2340    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -0.9911    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -0.0886    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    0.3601   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    1.1118   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442    2.2537   -1.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    0.7296   -0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    1.5881   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    1.1363    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.7747    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437   -0.5874   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -1.3080    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -0.5918    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.7216   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    0.2975   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    1.3426   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.6946   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.0127   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    1.0435    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -0.6954    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.2400   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    0.8170    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -0.6745    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -1.4593    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -1.8038    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    0.7703    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -0.6837    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132    0.9918   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -0.5628   -1.3165 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
M  END
Download

3D SDF for HMDB0038895 (7-Hexyl-2-oxepanone)


  Mrv0541 05061310432D          

 14 14  0  0  0  0            999 V2000
    0.5893    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    5.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578    4.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    6.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    6.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    7.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145    6.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038895

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1CCCCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3

> <INCHI_KEY>
FRTMRFCNTDDSOB-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.38046141858746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hexyloxepan-2-one

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.756060715333333

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041498010585806

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.85690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hexyloxepan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038895 (7-Hexyl-2-oxepanone)

HMDB0038895
     RDKit          3D
7-Hexyl-2-oxepanone
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.8825    0.8459    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.4962    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -0.7221   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    0.2984   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.0124   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.0474    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236   -0.2428    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -0.2340    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -0.9911    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -0.0886    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    0.3601   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    1.1118   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442    2.2537   -1.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    0.7296   -0.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8814    1.5881   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    1.1363    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.7747    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437   -0.5874   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   -1.3080    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -0.5918    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -1.7216   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    0.2975   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    1.3426   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.6946   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.0127   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    1.0435    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -0.6954    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.2400   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    0.8170    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -0.6745    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -1.4593    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -1.8038    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    0.7703    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -0.6837    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132    0.9918   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -0.5628   -1.3165 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
M  END
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PDB for HMDB0038895 (7-Hexyl-2-oxepanone)

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       1.100   9.869   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.434   9.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.767   9.869   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.101   9.099   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.435   9.869   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.846   9.456   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.409  10.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.769   9.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.375   9.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.639  12.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.102   9.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.116  12.452   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.662  13.924   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.987  11.405   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   11                                                       
CONECT   10    7   12                                                       
CONECT   11    8    9   14                                                  
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0038895 (7-Hexyl-2-oxepanone)

COMPND    HMDB0038895
HETATM    1  C1  UNL     1       4.883   0.846   0.640  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.556  -0.496   0.050  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.056  -0.722  -0.040  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.380   0.298  -0.891  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.903   0.012  -0.953  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.250   0.047   0.401  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.224  -0.243   0.174  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.994  -0.234   1.482  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.284  -0.991   1.220  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.374  -0.089   0.755  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.232   0.360  -0.675  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.015   1.112  -0.945  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.144   2.254  -1.443  1.00  0.00           O  
HETATM   14  O2  UNL     1      -1.706   0.730  -0.724  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.881   1.588  -0.181  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.184   1.136   1.455  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.908   0.775   1.103  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.044  -0.587  -0.941  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.955  -1.308   0.701  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.687  -0.592   1.015  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.863  -1.722  -0.427  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.791   0.298  -1.937  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.543   1.343  -0.534  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.379   0.695  -1.665  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.716  -1.013  -1.363  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.373   1.043   0.865  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.699  -0.695   1.093  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.364  -1.240  -0.281  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.317   0.817   1.741  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.393  -0.674   2.278  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.611  -1.459   2.174  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.152  -1.804   0.489  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.530   0.770   1.436  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.334  -0.684   0.798  1.00  0.00           H  
HETATM   35  H21 UNL     1      -5.113   0.992  -0.906  1.00  0.00           H  
HETATM   36  H22 UNL     1      -4.263  -0.563  -1.317  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   14   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   13   14
END
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SMILES for HMDB0038895 (7-Hexyl-2-oxepanone)

CCCCCCC1CCCCC(=O)O1
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INCHI for HMDB0038895 (7-Hexyl-2-oxepanone)

InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-HexylhexanolideHMDB
6-Hydroxydodecanoic acid epsilon-lactoneHMDB
7-Hexyl-2-oxepanone, 9ci, 8ciHMDB
7-Hexyloxepan-2-oneHMDB
e-DodecalactoneHMDB
epsilon-DodecalactoneHMDB
epsilon-Hydroxydodecanoic acid lactoneHMDB
FEMA 3610HMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name7-hexyloxepan-2-one
Traditional Name7-hexyloxepan-2-one
CAS Registry Number142285-19-6
SMILES
CCCCCCC1CCCCC(=O)O1
InChI Identifier
InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3
InChI KeyFRTMRFCNTDDSOB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassNot Available
Direct ParentLactones
Alternative Parents
Substituents
  • Caprolactone
  • Oxepane
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
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 Solubility0.025 g/LALOGPS
logP4.21ALOGPS
logP3.76ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.86 m³·mol⁻¹ChemAxon
Polarizability24.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.04231661259
DarkChem[M-H]-144.32231661259
DeepCCS[M+H]+153.21930932474
DeepCCS[M-H]-149.37730932474
DeepCCS[M-2H]-187.02230932474
DeepCCS[M+Na]+162.3630932474
AllCCS[M+H]+149.632859911
AllCCS[M+H-H2O]+145.532859911
AllCCS[M+NH4]+153.432859911
AllCCS[M+Na]+154.532859911
AllCCS[M-H]-153.632859911
AllCCS[M+Na-2H]-154.532859911
AllCCS[M+HCOO]-155.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Hexyl-2-oxepanoneCCCCCCC1CCCCC(=O)O12362.5Standard polar33892256
7-Hexyl-2-oxepanoneCCCCCCC1CCCCC(=O)O11530.5Standard non polar33892256
7-Hexyl-2-oxepanoneCCCCCCC1CCCCC(=O)O11625.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hexyl-2-oxepanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-06di-9500000000-b2571d73f2d25daea4942017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hexyl-2-oxepanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Hexyl-2-oxepanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 10V, Positive-QTOFsplash10-0002-0900000000-3851b0ad3ae24975cc262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 20V, Positive-QTOFsplash10-0002-7900000000-4425a4e6ed8a83ed63c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 40V, Positive-QTOFsplash10-052f-9200000000-7aba52cb8699d35f8def2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 10V, Negative-QTOFsplash10-0002-0900000000-59313ce76d1b26c7d0962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 20V, Negative-QTOFsplash10-0f6t-1900000000-199b80314726f88a962c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 40V, Negative-QTOFsplash10-0a4l-9300000000-0a3d103702ff4c40b47e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 10V, Negative-QTOFsplash10-0002-0900000000-e1c4c7edfac216993e062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 20V, Negative-QTOFsplash10-0002-3900000000-a4c621654ec7e10904b02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 40V, Negative-QTOFsplash10-054o-5900000000-5e92af218519da128c032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 10V, Positive-QTOFsplash10-0002-4900000000-b5553461a1d7076ded802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 20V, Positive-QTOFsplash10-052g-9400000000-ccd7058e581f943a89382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Hexyl-2-oxepanone 40V, Positive-QTOFsplash10-0006-9100000000-8de8dbe86b0da0f98d102021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB018358
KNApSAcK IDNot Available
Chemspider ID55710
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61835
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.. .