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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:59:02 UTC

Update Date

2022-03-07 02:55:28 UTC

HMDB ID

HMDB0037726

Secondary Accession Numbers

HMDB37726

Metabolite Identification

Common Name

Octyl 2-furoate

Description

Octyl 2-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Octyl 2-furoate is a creamy, earthy, and mushroom tasting compound. Based on a literature review a significant number of articles have been published on Octyl 2-furoate.

Structure

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

HMDB0037726
     RDKit          3D
Octyl 2-furoate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -6.1824    0.8217    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059   -0.3311   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    0.2477    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.8944    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -0.4620    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    0.5683   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    0.9961   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -0.1938   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.1987   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.7245   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -1.9124   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -0.2589    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -1.0303    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447   -0.2055    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    1.0472    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.9678    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748    0.5860   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    1.7248   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4315    0.9325    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -1.0956    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -0.7936   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    1.0869   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    0.6642    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.3746   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -1.6197    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.4018    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -0.1030    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.0996   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    1.4754   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    1.8070   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    1.3768    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -0.5573   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -0.9586    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -2.0923   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742   -0.5281    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789    1.9365    0.7695 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
M  END


  Mrv0541 05061309582D          

 16 16  0  0  0  0            999 V2000
    6.3301    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6169    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7805    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3680    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7603    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7603    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610    2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    2.8579    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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037726

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3

> <INCHI_KEY>
WVTHGLPXSATJHZ-UHFFFAOYSA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.2961

> <EXACT_MASS>
224.141244506

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.640702659458146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl furan-2-carboxylate

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.139143098666666

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6189509722198325

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
62.7518

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037726
     RDKit          3D
Octyl 2-furoate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -6.1824    0.8217    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059   -0.3311   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    0.2477    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.8944    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -0.4620    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    0.5683   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    0.9961   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -0.1938   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.1987   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.7245   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -1.9124   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -0.2589    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -1.0303    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447   -0.2055    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    1.0472    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.9678    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748    0.5860   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    1.7248   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4315    0.9325    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -1.0956    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -0.7936   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    1.0869   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    0.6642    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.3746   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -1.6197    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.4018    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -0.1030    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.0996   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    1.4754   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    1.8070   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    1.3768    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -0.5573   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -0.9586    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -2.0923   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742   -0.5281    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789    1.9365    0.7695 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  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      11.816   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.150   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.483   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.817   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.151   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.484   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.818   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.590   4.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.560   5.961   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.152   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.820   3.483   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.153   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.819   6.105   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.819   7.645   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      25.314   3.803   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.485   5.335   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    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10    7   16                                                       
CONECT   11    8   15                                                       
CONECT   12    9   13   15                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15   11   12                                                       
CONECT   16   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0037726
HETATM    1  C1  UNL     1      -6.182   0.822   0.001  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.206  -0.331  -0.098  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.826   0.248   0.186  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.852  -0.894   0.089  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.413  -0.462   0.353  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.966   0.568  -0.626  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.442   0.996  -0.333  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.361  -0.194  -0.433  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.718   0.199  -0.178  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.750  -0.724  -0.213  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.501  -1.912  -0.468  1.00  0.00           O  
HETATM   12  C10 UNL     1       5.126  -0.259   0.058  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.268  -1.030   0.067  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.345  -0.206   0.365  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.789   1.047   0.524  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.495   0.968   0.337  1.00  0.00           O  
HETATM   17  H1  UNL     1      -7.075   0.586  -0.593  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.663   1.725  -0.365  1.00  0.00           H  
HETATM   19  H3  UNL     1      -6.431   0.933   1.090  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.483  -1.096   0.648  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.268  -0.794  -1.100  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.604   1.087  -0.496  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.873   0.664   1.212  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.893  -1.375  -0.892  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.100  -1.620   0.886  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.817  -1.402   0.158  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.261  -0.103   1.370  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.958   0.100  -1.655  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.613   1.475  -0.636  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.774   1.807  -1.049  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.457   1.377   0.715  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.331  -0.557  -1.476  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.090  -0.959   0.326  1.00  0.00           H  
HETATM   34  H18 UNL     1       6.284  -2.092  -0.129  1.00  0.00           H  
HETATM   35  H19 UNL     1       8.374  -0.528   0.442  1.00  0.00           H  
HETATM   36  H20 UNL     1       7.379   1.936   0.769  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   16
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   36
END

HMDB0037726
     RDKit          3D
Octyl 2-furoate
 36 36  0  0  0  0  0  0  0  0999 V2000
   -6.1824    0.8217    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059   -0.3311   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    0.2477    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.8944    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -0.4620    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    0.5683   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    0.9961   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -0.1938   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.1987   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.7245   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -1.9124   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -0.2589    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -1.0303    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447   -0.2055    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    1.0472    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.9678    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748    0.5860   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    1.7248   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4315    0.9325    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -1.0956    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -0.7936   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    1.0869   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    0.6642    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.3746   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -1.6197    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -1.4018    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -0.1030    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.0996   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    1.4754   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    1.8070   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    1.3768    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -0.5573   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -0.9586    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -2.0923   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742   -0.5281    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789    1.9365    0.7695 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  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octyl 2-furoic acid	Generator
2-Furancarboxylic acid, octyl ester	HMDB
FEMA 3518	HMDB
Octyl 2-furancarboxylate	HMDB
Octyl furan-2-carboxylic acid	Generator

Chemical Formula

C₁₃H₂₀O₃

Average Molecular Weight

224.2961

Monoisotopic Molecular Weight

224.141244506

IUPAC Name

octyl furan-2-carboxylate

Traditional Name

octyl furan-2-carboxylate

CAS Registry Number

39251-88-2

SMILES

CCCCCCCCOC(=O)C1=CC=CO1

InChI Identifier

InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3

InChI Key

WVTHGLPXSATJHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic acid esters

Alternative Parents

Substituents

Furoic acid ester
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0037726)
Cell membrane (HMDB: HMDB0037726)

Source

Exogenous

Exogenous (HMDB: HMDB0037726)

Food

Food (HMDB: HMDB0037726)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Emulsifier (HMDB: HMDB0037726)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037726)

Biological role

Nutrient (HMDB: HMDB0037726)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	126.00 to 127.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	5.84 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.669 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	4.75	ALOGPS
logP	4.14	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	62.75 m³·mol⁻¹	ChemAxon
Polarizability	26.64 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	154.834	31661259
DarkChem	[M-H]-	152.035	31661259
DeepCCS	[M+H]+	162.932	30932474
DeepCCS	[M-H]-	159.172	30932474
DeepCCS	[M-2H]-	196.358	30932474
DeepCCS	[M+Na]+	171.933	30932474
AllCCS	[M+H]+	153.6	32859911
AllCCS	[M+H-H2O]+	150.0	32859911
AllCCS	[M+NH4]+	157.0	32859911
AllCCS	[M+Na]+	158.0	32859911
AllCCS	[M-H]-	158.0	32859911
AllCCS	[M+Na-2H]-	158.7	32859911
AllCCS	[M+HCOO]-	159.6	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. Predicted by Afia on May 17, 2022.	7.62 minutes	32390414
Predicted by Siyang on May 30, 2022	18.9262 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2324.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	617.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	234.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	373.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	438.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	802.7 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	799.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	133.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1700.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	532.3 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	1655.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	601.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	462.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	593.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	565.7 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octyl 2-furoate	CCCCCCCCOC(=O)C1=CC=CO1	2219.4	Standard polar	33892256
Octyl 2-furoate	CCCCCCCCOC(=O)C1=CC=CO1	1614.7	Standard non polar	33892256
Octyl 2-furoate	CCCCCCCCOC(=O)C1=CC=CO1	1668.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl 2-furoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-63288cf89553954a62df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl 2-furoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl 2-furoate 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 - Octyl 2-furoate 10V, Positive-QTOF	splash10-004i-1490000000-0bbe4190ab189b56dbc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-furoate 20V, Positive-QTOF	splash10-03di-4920000000-5da5f030fda509dc9f24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-furoate 40V, Positive-QTOF	splash10-052f-9100000000-3f3d0808cdcab2626aa1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-furoate 10V, Negative-QTOF	splash10-00di-0390000000-85593a35be8657fb4ad3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-furoate 20V, Negative-QTOF	splash10-03di-4930000000-33c8cc4fc5bbb293f568	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-furoate 40V, Negative-QTOF	splash10-014i-9200000000-ccabf573bb189f9c941a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-furoate 10V, Negative-QTOF	splash10-00xr-5090000000-7e405855c4cabf842149	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-furoate 20V, Negative-QTOF	splash10-014i-9100000000-d4ec044174fcaf985b48	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-furoate 40V, Negative-QTOF	splash10-014i-9000000000-5c7da212297ab55e1573	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-furoate 10V, Positive-QTOF	splash10-056s-9250000000-71fe491992016076249e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-furoate 20V, Positive-QTOF	splash10-0002-9000000000-8938c0b34130b8667a50	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-furoate 40V, Positive-QTOF	splash10-0002-9000000000-b148a1fca902e1e98ff9	2021-09-24	Wishart 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

FDB016856

KNApSAcK ID

Not Available

Chemspider ID

56626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62901

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036651

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 Octyl 2-furoate (HMDB0037726)

MOL for HMDB0037726 (Octyl 2-furoate)

3D MOL for HMDB0037726 (Octyl 2-furoate)

3D SDF for HMDB0037726 (Octyl 2-furoate)

3D-SDF for HMDB0037726 (Octyl 2-furoate)

PDB for HMDB0037726 (Octyl 2-furoate)

3D PDB for HMDB0037726 (Octyl 2-furoate)

SMILES for HMDB0037726 (Octyl 2-furoate)

INCHI for HMDB0037726 (Octyl 2-furoate)

Structure for HMDB0037726 (Octyl 2-furoate)

3D Structure for HMDB0037726 (Octyl 2-furoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra