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Showing metabocard for 6-Hexyltetrahydro-2H-pyran-2-one (HMDB0036784)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:57:35 UTC
Update Date2023-02-21 17:25:28 UTC
HMDB IDHMDB0036784
Secondary Accession Numbers
  • HMDB36784
Metabolite Identification
Common Name6-Hexyltetrahydro-2H-pyran-2-one
Description6-Hexyltetrahydro-2H-pyran-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 6-Hexyltetrahydro-2H-pyran-2-one is a coconut, creamy, and fatty tasting compound. Based on a literature review very few articles have been published on 6-Hexyltetrahydro-2H-pyran-2-one.
Structure
Data?1677000328
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)


  Mrv0541 02241218082D          

 13 13  0  0  0  0            999 V2000
    1.0741    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

HMDB0036784
     RDKit          3D
6-Hexyltetrahydro-2H-pyran-2-one
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.2340   -0.8026    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.2788    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -0.2557    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    0.7496    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.1524   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.1054   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.3948   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -0.8251    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.1219    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    0.0697    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.0157   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.4746   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.3529   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -0.8832    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882   -0.5809   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -1.8026    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215    0.5752    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    1.1558   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.4978   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -1.1939    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    1.0302    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.6648   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.1413   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.7436    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.3105    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.0133   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.1398   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -1.7019   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.7597    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.6523    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.8161   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    0.5671    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -0.2721    0.6913 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  2  0
 11 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
M  END
Download

3D SDF for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)


  Mrv0541 02241218082D          

 13 13  0  0  0  0            999 V2000
    1.0741    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036784

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1CCCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3

> <INCHI_KEY>
YZRXRLLRSPQHDK-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.455537220411703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hexyloxan-2-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.311492050333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041514923717066

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.2559

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hexyloxan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

HMDB0036784
     RDKit          3D
6-Hexyltetrahydro-2H-pyran-2-one
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.2340   -0.8026    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.2788    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -0.2557    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    0.7496    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.1524   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.1054   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.3948   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -0.8251    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.1219    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    0.0697    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.0157   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.4746   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.3529   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -0.8832    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882   -0.5809   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -1.8026    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215    0.5752    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    1.1558   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.4978   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -1.1939    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    1.0302    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.6648   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.1413   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.7436    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.3105    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.0133   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.1398   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -1.7019   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.7597    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.6523    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.8161   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    0.5671    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -0.2721    0.6913 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  2  0
 11 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
M  END
Download

PDB for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.005   0.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.005  -0.769   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.337  -1.538   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.666  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.666   0.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.337   1.538   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.671  -1.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.663  -0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.997  -1.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.332  -0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.666  -1.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.000  -0.769   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.000  -1.538   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

COMPND    HMDB0036784
HETATM    1  C1  UNL     1       5.234  -0.803   0.246  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.199   0.279   0.478  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.852  -0.256   0.041  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.754   0.750   0.232  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.463   0.152  -0.219  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.706   1.105  -0.059  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.978   0.395  -0.550  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.227  -0.825   0.237  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.622  -1.122   0.637  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.528   0.070   0.749  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.291   1.016  -0.361  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.238   1.475  -1.042  1.00  0.00           O  
HETATM   13  O2  UNL     1      -2.979   1.353  -0.591  1.00  0.00           O  
HETATM   14  H1  UNL     1       5.950  -0.883   1.103  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.788  -0.581  -0.706  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.764  -1.803   0.089  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.221   0.575   1.532  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.447   1.156  -0.149  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.928  -0.498  -1.039  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.673  -1.194   0.593  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.748   1.030   1.306  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.033   1.665  -0.325  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.571  -0.141  -1.281  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.265  -0.744   0.397  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.851   1.311   1.022  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.596   2.013  -0.659  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.737   0.140  -1.627  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.800  -1.702  -0.296  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.615  -0.760   1.186  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.667  -1.652   1.620  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.096  -1.816  -0.091  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.369   0.567   1.739  1.00  0.00           H  
HETATM   33  H20 UNL     1      -5.591  -0.272   0.691  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   13   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   12   13
END
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SMILES for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

CCCCCCC1CCCC(=O)O1
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INCHI for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,5-UndecanolactoneHMDB
5-Hydroxyundecanoic acid lactone, 8ciHMDB
FEMA 3294HMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name6-hexyloxan-2-one
Traditional Name6-hexyloxan-2-one
CAS Registry Number710-04-3
SMILES
CCCCCCC1CCCC(=O)O1
InChI Identifier
InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3
InChI KeyYZRXRLLRSPQHDK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • 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
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point152.00 to 155.00 °C. @ 10.50 mm HgThe Good Scents Company Information System
Water Solubility128.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.978 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.062 g/LALOGPS
logP3.71ALOGPS
logP3.31ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.26 m³·mol⁻¹ChemAxon
Polarizability22.46 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]+144.25931661259
DarkChem[M-H]-141.28831661259
DeepCCS[M+H]+148.29530932474
DeepCCS[M-H]-144.70330932474
DeepCCS[M-2H]-182.33430932474
DeepCCS[M+Na]+157.55430932474
AllCCS[M+H]+145.432859911
AllCCS[M+H-H2O]+141.332859911
AllCCS[M+NH4]+149.332859911
AllCCS[M+Na]+150.432859911
AllCCS[M-H]-149.032859911
AllCCS[M+Na-2H]-150.032859911
AllCCS[M+HCOO]-151.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Hexyltetrahydro-2H-pyran-2-oneCCCCCCC1CCCC(=O)O12317.6Standard polar33892256
6-Hexyltetrahydro-2H-pyran-2-oneCCCCCCC1CCCC(=O)O11510.2Standard non polar33892256
6-Hexyltetrahydro-2H-pyran-2-oneCCCCCCC1CCCC(=O)O11631.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one EI-B (Non-derivatized)splash10-006y-9000000000-1835014547e93eed9e192017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one EI-B (Non-derivatized)splash10-006y-9000000000-1835014547e93eed9e192018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dm-9300000000-aca5c816cb7a626068b72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one LC-ESI-QTOF , positive-QTOFsplash10-014j-0900000000-4cf33707c33ef41bd63c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one LC-ESI-QTOF , positive-QTOFsplash10-052b-4900000000-85b679e3b7dca3c8614d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Positive-QTOFsplash10-014j-0900000000-408c7bf2eb3baac327e22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Positive-QTOFsplash10-014j-0900000000-4cf33707c33ef41bd63c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 20V, Positive-QTOFsplash10-052b-4900000000-85b679e3b7dca3c8614d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Positive-QTOFsplash10-000i-0900000000-8c0d87f778dc0994e3042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 20V, Positive-QTOFsplash10-0002-9500000000-0900b1b3bc596b16db052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 40V, Positive-QTOFsplash10-052f-9100000000-200bd91a7f91609679f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Negative-QTOFsplash10-001r-0900000000-26bebab569b8c3a963f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 20V, Negative-QTOFsplash10-001r-3900000000-84a2de1354d6154894702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 40V, Negative-QTOFsplash10-0006-9100000000-b66e7c0efbcc775f345a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Positive-QTOFsplash10-000i-9700000000-2c4e0082e053d6302c6d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 20V, Positive-QTOFsplash10-052f-9200000000-ebe54355f36245a5d9b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 40V, Positive-QTOFsplash10-0006-9000000000-0db4737e6249118dffc32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Negative-QTOFsplash10-001i-0900000000-bdf024d2f8d89dbc72d22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 20V, Negative-QTOFsplash10-001i-2900000000-2d9a9c63a4e983c77a102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 40V, Negative-QTOFsplash10-0a4i-7900000000-06563ffbf62ba755d62a2021-09-23Wishart 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 IDFDB015726
KNApSAcK IDNot Available
Chemspider ID55148
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61204
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009472
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.. .