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Showing metabocard for Isooctyl acetate (HMDB0032070)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:35 UTC
Update Date2023-02-21 17:21:35 UTC
HMDB IDHMDB0032070
Secondary Accession Numbers
  • HMDB32070
Metabolite Identification
Common NameIsooctyl acetate
DescriptionIsooctyl acetate, also known as fructurol, 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). Isooctyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Isooctyl acetate.
Structure
Data?1677000095
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032070 (Isooctyl acetate)

  Mrv0541 05061306202D          

 12 11  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  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
M  END
Download

3D MOL for HMDB0032070 (Isooctyl acetate)

HMDB0032070
     RDKit          3D
Isooctyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.6256   -1.0532   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501   -0.0386   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110    0.5558   -1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    0.2344   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.1645   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.2627    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    0.4653   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -0.2933    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -1.0629    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.3241    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.3897    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    0.3114   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.0886    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -2.0769   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.8390   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    1.6188   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    2.0866    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.4441    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    3.2288    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    1.3048   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -0.2093   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -1.0548    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    0.4260    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -1.6342    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -1.8634   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.3644    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.9064    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -2.0777   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011   -1.9779    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -0.1017   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    1.4197   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690    0.1044   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END
Download

3D SDF for HMDB0032070 (Isooctyl acetate)

  Mrv0541 05061306202D          

 12 11  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  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
M  END
> <DATABASE_ID>
HMDB0032070

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)12-10(4)11/h8-9H,5-7H2,1-4H3

> <INCHI_KEY>
JNRDWRMJYGDQQE-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.974958791538306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methylheptan-2-yl acetate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
2.8391788073333326

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.001964578245261

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.45580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-2-heptanol acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032070 (Isooctyl acetate)

HMDB0032070
     RDKit          3D
Isooctyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.6256   -1.0532   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501   -0.0386   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8110    0.5558   -1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    0.2344   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    1.1645   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.2627    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    0.4653   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -0.2933    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -1.0629    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.3241    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.3897    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    0.3114   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.0886    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -2.0769   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.8390   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    1.6188   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    2.0866    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.4441    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    3.2288    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    1.3048   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -0.2093   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -1.0548    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    0.4260    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -1.6342    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -1.8634   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.3644    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665   -0.9064    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525   -2.0777   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011   -1.9779    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -0.1017   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7504    1.4197   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690    0.1044   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END
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PDB for HMDB0032070 (Isooctyl acetate)

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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -5.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.055  -5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    1    2    6                                                  
CONECT    9    3    7   12                                                  
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0032070 (Isooctyl acetate)

COMPND    HMDB0032070
HETATM    1  C1  UNL     1       4.626  -1.053  -0.349  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.650  -0.039  -0.819  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.811   0.556  -1.890  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.560   0.234  -0.046  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.554   1.165  -0.356  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.398   2.263   0.642  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.201   0.465  -0.612  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.239  -0.293   0.582  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.507  -1.063   0.499  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.760  -0.324   0.220  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.883  -1.390   0.241  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.845   0.311  -1.131  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.596  -1.089   0.748  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.364  -2.077  -0.721  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.636  -0.839  -0.753  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.822   1.619  -1.333  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.929   2.087   1.599  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.302   2.444   0.794  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.796   3.229   0.248  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.460   1.305  -0.867  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.289  -0.209  -1.483  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.546  -1.055   0.902  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.319   0.426   1.463  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.649  -1.634   1.475  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.331  -1.863  -0.286  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.973   0.364   1.053  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.867  -0.906   0.127  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.752  -2.078  -0.630  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.801  -1.978   1.170  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.076  -0.102  -1.799  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.750   1.420  -1.110  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.869   0.104  -1.548  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7   16
CONECT    6   17   18   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   30   31   32
END
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SMILES for HMDB0032070 (Isooctyl acetate)

CC(C)CCCC(C)OC(C)=O
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INCHI for HMDB0032070 (Isooctyl acetate)

InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)12-10(4)11/h8-9H,5-7H2,1-4H3
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Synonyms
ValueSource
1,5-Dimethylhexyl acetateChEBI
1,5-Dimethylhexyl acetic acidGenerator
Isooctyl acetic acidGenerator
2-Propenoic acid, isooctyl ester, homopolymerHMDB
FructurolHMDB
Isooctyl 2-propenoate, homopolymerHMDB
Isooctyl acrylate homopolymerHMDB
Isooctyl acrylate polymerHMDB
Propanoic acid, isooctyl esterHMDB
6-Methyl-2-heptanyl acetic acidHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name6-methylheptan-2-yl acetate
Traditional Name6-methyl-2-heptanol acetate
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(C)OC(C)=O
InChI Identifier
InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)12-10(4)11/h8-9H,5-7H2,1-4H3
InChI KeyJNRDWRMJYGDQQE-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point187.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility44.59 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.530 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB008780
KNApSAcK IDNot Available
Chemspider ID45359
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound50006
PDB IDNot Available
ChEBI ID87332
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1437241
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.. .