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Showing metabocard for 7-Acetoxy-7-methyl-3-methylene-1-octene (HMDB0303502)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:22:53 UTC
Update Date2021-09-24 02:22:53 UTC
HMDB IDHMDB0303502
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Acetoxy-7-methyl-3-methylene-1-octene
Description7-acetoxy-7-methyl-3-methylene-1-octene is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 7-acetoxy-7-methyl-3-methylene-1-octene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 7-acetoxy-7-methyl-3-methylene-1-octene is a bergamot, citrus, and floral tasting compound found in pot marjoram, which makes 7-acetoxy-7-methyl-3-methylene-1-octene a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303502 (7-Acetoxy-7-methyl-3-methylene-1-octene)


  Mrv0541 02241216072D          

 14 13  0  0  0  0            999 V2000
    2.8863   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    0.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303502 (7-Acetoxy-7-methyl-3-methylene-1-octene)

HMDB0303502
     RDKit          3D
7-Acetoxy-7-methyl-3-methylene-1-octene
 34 33  0  0  0  0  0  0  0  0999 V2000
   -4.6070    1.5091   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    0.2219    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -0.4641    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -1.7440    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    0.2602   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -0.6272   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    0.2203   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -0.5309   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -1.6622   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -1.1384    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.3267   -0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.4477    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    2.3151   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.7752    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    2.0358   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    2.0425   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140   -0.3112    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -2.2526    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -2.2747    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.6480   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    1.1656    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.4609   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -1.0352    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    1.0623    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.6169   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -1.7990   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -1.3880   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -2.5549   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.0663    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.6397    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -2.2260    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    3.2987    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.4197   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    1.8095   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END
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3D SDF for HMDB0303502 (7-Acetoxy-7-methyl-3-methylene-1-octene)


  Mrv0541 02241216072D          

 14 13  0  0  0  0            999 V2000
    2.8863   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    0.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303502

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C)(C)CCCC(=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3

> <INCHI_KEY>
DCXXKSXLKWAZNO-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.307547122030137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-6-methylideneoct-7-en-2-yl acetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
2.912690343333332

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.010131903425781

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.516600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-methylideneoct-7-en-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303502 (7-Acetoxy-7-methyl-3-methylene-1-octene)

HMDB0303502
     RDKit          3D
7-Acetoxy-7-methyl-3-methylene-1-octene
 34 33  0  0  0  0  0  0  0  0999 V2000
   -4.6070    1.5091   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5106    0.2219    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -0.4641    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -1.7440    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    0.2602   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -0.6272   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    0.2203   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -0.5309   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -1.6622   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -1.1384    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.3267   -0.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.4477    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    2.3151   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.7752    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    2.0358   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    2.0425   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140   -0.3112    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -2.2526    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -2.2747    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.6480   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378    1.1656    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -1.4609   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -1.0352    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    1.0623    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.6169   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -1.7990   -1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -1.3880   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -2.5549   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.0663    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -0.6397    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -2.2260    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    3.2987    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.4197   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    1.8095   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END
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PDB for HMDB0303502 (7-Acetoxy-7-methyl-3-methylene-1-octene)

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       5.388  -1.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.003  -2.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.617  -1.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.617  -0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.385   0.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.384   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.771   1.539   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.156   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.388   1.693   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.385  -2.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.000  -0.615   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.769   2.309   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.464  -0.615   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12   13                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9                                                            
CONECT   11    3                                                            
CONECT   12    7                                                            
CONECT   13    7                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0303502 (7-Acetoxy-7-methyl-3-methylene-1-octene)

COMPND    HMDB0303502
HETATM    1  C1  UNL     1      -4.607   1.509  -0.080  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.511   0.222   0.211  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.219  -0.464   0.225  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.178  -1.744   0.521  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.965   0.260  -0.090  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.745  -0.627  -0.034  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.459   0.220  -0.367  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.740  -0.531  -0.349  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.687  -1.662  -1.369  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.062  -1.138   0.996  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.806   0.327  -0.687  1.00  0.00           O  
HETATM   12  C11 UNL     1       3.136   1.448   0.050  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.287   2.315  -0.378  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.502   1.775   1.082  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.699   2.036  -0.308  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.538   2.043  -0.099  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.414  -0.311   0.440  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.238  -2.253   0.533  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.080  -2.275   0.749  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.076   0.648  -1.145  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.838   1.166   0.540  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.888  -1.461  -0.745  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.674  -1.035   0.982  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.451   1.062   0.322  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.302   0.617  -1.386  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.704  -1.799  -1.759  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.024  -1.388  -2.220  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.268  -2.555  -0.885  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.160  -1.066   1.228  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.544  -0.640   1.834  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.839  -2.226   0.980  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.194   3.299   0.087  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.297   2.420  -1.490  1.00  0.00           H  
HETATM   34  H20 UNL     1       5.209   1.810  -0.039  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    4    5
CONECT    4   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   10   11
CONECT    9   26   27   28
CONECT   10   29   30   31
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   32   33   34
END
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SMILES for HMDB0303502 (7-Acetoxy-7-methyl-3-methylene-1-octene)

CC(=O)OC(C)(C)CCCC(=C)C=C
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INCHI for HMDB0303502 (7-Acetoxy-7-methyl-3-methylene-1-octene)

InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Myrcenyl acetic acidGenerator
Chemical FormulaC12H20O2
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
IUPAC Name2-methyl-6-methylideneoct-7-en-2-yl acetate
Traditional Name2-methyl-6-methylideneoct-7-en-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC(C)(C)CCCC(=C)C=C
InChI Identifier
InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3
InChI KeyDCXXKSXLKWAZNO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid 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 effect
Organoleptic effect
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
logP3.76ALOGPS
logP2.91ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity58.52 m³·mol⁻¹ChemAxon
Polarizability23.31 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]+149.88132859911
AllCCS[M+H-H2O]+146.17732859911
AllCCS[M+Na]+154.31832859911
AllCCS[M+NH4]+153.32632859911
AllCCS[M-H]-149.36632859911
AllCCS[M+Na-2H]-150.73432859911
AllCCS[M+HCOO]-152.32832859911
DeepCCS[M+H]+145.41330932474
DeepCCS[M-H]-142.81230932474
DeepCCS[M-2H]-178.44630932474
DeepCCS[M+Na]+153.70630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202217.9426 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.89 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2483.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid558.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid213.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid341.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid186.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid790.8 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 Acid846.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)100.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1571.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid488.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1645.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid549.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid428.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate517.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA541.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water7.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 10V, Positive-QTOFsplash10-000b-2900000000-c796f8d47c810fa91ca92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 20V, Positive-QTOFsplash10-000i-7900000000-f9e7ab5d93ff676b6d772016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 40V, Positive-QTOFsplash10-0udi-9100000000-f08ed2955166fe5242d12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 10V, Negative-QTOFsplash10-0f6t-2900000000-1a75c61c474e94943a422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 20V, Negative-QTOFsplash10-0pba-6900000000-280508089dddb18d8e3b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 40V, Negative-QTOFsplash10-0a4r-9500000000-ca42b536d35ae785a78b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 10V, Positive-QTOFsplash10-001r-9200000000-862a0486d26a504a05802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 20V, Positive-QTOFsplash10-001i-9000000000-4217f106f8591326aedf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 40V, Positive-QTOFsplash10-00or-9000000000-3cffd5237a1472e3e7ae2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 10V, Negative-QTOFsplash10-0a4r-5900000000-7c5b21745339e63f78292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 20V, Negative-QTOFsplash10-0a4r-4900000000-449053695eac5e4499a62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Acetoxy-7-methyl-3-methylene-1-octene 40V, Negative-QTOFsplash10-0a4i-9400000000-b4177826404090204f132021-10-21Wishart 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 IDFDB014952
KNApSAcK IDC00053520
Chemspider ID13599
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14235
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