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Showing metabocard for Octen-1-ol acetate (HMDB0302792)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:43:02 UTC
Update Date2021-09-23 20:43:02 UTC
HMDB IDHMDB0302792
Secondary Accession NumbersNone
Metabolite Identification
Common NameOcten-1-ol acetate
DescriptionOcten-1-ol acetate is a member of the class of compounds known as enol esters. Enol esters are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group. Octen-1-ol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Octen-1-ol acetate can be found in sweet basil, which makes octen-1-ol acetate a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302792 (Octen-1-ol acetate)


  Mrv1533007141517462D          

 14 13  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    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 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
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 H   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  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302792 (Octen-1-ol acetate)

HMDB0302792
     RDKit          3D
Octen-1-ol acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.1852    0.7156    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -0.2232    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    0.3890    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -0.6733    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -0.1836   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -1.3383    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422   -0.9995   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    0.1869   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.5173   -1.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    1.0704   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    1.4405   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    1.2755    0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1108    0.1293    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941    1.2222    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    1.4817   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -1.0735   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -0.5640    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    1.2976    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    0.5916   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -1.5859   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -0.9095    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    0.0922   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    0.7078    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -1.6636    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -2.1734   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -1.7322   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    0.9067   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    1.8943   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913    0.5603   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    2.2356    0.0988 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

3D SDF for HMDB0302792 (Octen-1-ol acetate)


  Mrv1533007141517462D          

 14 13  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    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 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
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    0.0000 H   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  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302792

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCC)=C(\[H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+

> <INCHI_KEY>
BQZSFXARLMHSGX-CMDGGOBGSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.130274119750403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-oct-1-en-1-yl acetate

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.036701061333333

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.116663893290017

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.783500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-oct-1-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302792 (Octen-1-ol acetate)

HMDB0302792
     RDKit          3D
Octen-1-ol acetate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -5.1852    0.7156    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -0.2232    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    0.3890    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -0.6733    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -0.1836   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -1.3383    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422   -0.9995   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    0.1869   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    0.5173   -1.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    1.0704   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    1.4405   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    1.2755    0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1108    0.1293    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941    1.2222    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0135    1.4817   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -1.0735   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -0.5640    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    1.2976    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    0.5916   -0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -1.5859   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -0.9095    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    0.0922   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    0.7078    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -1.6636    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -2.1734   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303   -1.7322   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    0.9067   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    1.8943   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913    0.5603   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    2.2356    0.0988 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
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PDB for HMDB0302792 (Octen-1-ol acetate)

HEADER    PROTEIN                                 14-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUL-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.289   1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.956   3.437   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      11.288   4.977   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      12.622   1.127   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   12   14                                                  
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
CONECT   13    8                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0302792 (Octen-1-ol acetate)

COMPND    HMDB0302792
HETATM    1  C1  UNL     1      -5.185   0.716   0.523  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.030  -0.223   0.621  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.724   0.389   0.146  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.660  -0.673   0.304  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.296  -0.184  -0.139  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.655  -1.338   0.074  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.042  -0.999  -0.321  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.380   0.187  -0.804  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.676   0.517  -1.178  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.538   1.070  -0.246  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.932   1.440  -0.597  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.158   1.276   0.933  1.00  0.00           O  
HETATM   13  H1  UNL     1      -6.111   0.129   0.360  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.294   1.222   1.505  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.013   1.482  -0.263  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.232  -1.073  -0.095  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.926  -0.564   1.650  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.448   1.298   0.679  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.817   0.592  -0.945  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.876  -1.586  -0.246  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.586  -0.909   1.371  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.297   0.092  -1.211  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.018   0.708   0.454  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.561  -1.664   1.114  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.303  -2.173  -0.568  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.830  -1.732  -0.223  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.556   0.907  -0.890  1.00  0.00           H  
HETATM   28  H16 UNL     1       5.989   1.894  -1.622  1.00  0.00           H  
HETATM   29  H17 UNL     1       6.591   0.560  -0.488  1.00  0.00           H  
HETATM   30  H18 UNL     1       6.299   2.236   0.099  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8   26
CONECT    8    9   27
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   28   29   30
END
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SMILES for HMDB0302792 (Octen-1-ol acetate)

[H]\C(CCCCCC)=C(\[H])OC(C)=O
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INCHI for HMDB0302792 (Octen-1-ol acetate)

InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+
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Synonyms
ValueSource
(1E)-Oct-1-en-1-yl acetic acidGenerator
Octen-1-ol acetic acidGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.252
Monoisotopic Molecular Weight170.13067982
IUPAC Name(1E)-oct-1-en-1-yl acetate
Traditional Name(1E)-oct-1-en-1-yl acetate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCC)=C(\[H])OC(C)=O
InChI Identifier
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+
InChI KeyBQZSFXARLMHSGX-CMDGGOBGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentEnol esters
Alternative Parents
Substituents
  • Enol ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
PropertyValueSource
logP4.2ALOGPS
logP3.04ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.78 m³·mol⁻¹ChemAxon
Polarizability21.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+143.1532859911
AllCCS[M+H-H2O]+139.26832859911
AllCCS[M+Na]+147.80532859911
AllCCS[M+NH4]+146.76332859911
AllCCS[M-H]-144.48132859911
AllCCS[M+Na-2H]-146.23732859911
AllCCS[M+HCOO]-148.24732859911
DeepCCS[M+H]+146.86230932474
DeepCCS[M-H]-144.50330932474
DeepCCS[M-2H]-180.5430932474
DeepCCS[M+Na]+155.91930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202217.9721 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.05 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2420.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid589.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid220.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid403.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid442.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid764.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid820.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)141.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1607.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid532.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1606.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid557.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid511.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate594.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA515.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 10V, Positive-QTOFsplash10-00di-1900000000-ed43ddc98e4d197d4c5f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 20V, Positive-QTOFsplash10-03di-5900000000-fcb0df547d3c5ecd27c52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 40V, Positive-QTOFsplash10-0006-9000000000-8544feddd1ee76d519d02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 10V, Negative-QTOFsplash10-014i-4900000000-3966accb5efd7bdfc88c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-b4d4bf4546cd177999e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 40V, Negative-QTOFsplash10-0a4i-9100000000-57cfcfc6ed8c69a752fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 10V, Positive-QTOFsplash10-0a5c-9100000000-0d43e594a87078551b2b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 20V, Positive-QTOFsplash10-052f-9000000000-261a6dbfd587ad0984522021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 40V, Positive-QTOFsplash10-052f-9000000000-3b4cf68ddf2f67b396092021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 10V, Negative-QTOFsplash10-016r-0900000000-9928e0707237984cf1bd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 20V, Negative-QTOFsplash10-0aos-9700000000-7656f05ba876440041132021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octen-1-ol acetate 40V, Negative-QTOFsplash10-0a4m-9100000000-a743b6525aa9a93e0a142021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB006277
KNApSAcK IDNot Available
Chemspider ID4509412
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352540
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 ReferencesNot Available