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Showing metabocard for 2-Heptyl acetate (HMDB0302994)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:26:13 UTC
Update Date2021-09-23 22:26:14 UTC
HMDB IDHMDB0302994
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Heptyl acetate
Description2-heptyl acetate 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). 2-heptyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-heptyl acetate can be found in cloves, which makes 2-heptyl acetate a potential biomarker for the consumption of this food product. Heptyl acetate is used as a fruit essence flavoring in foods and as a scent in perfumes. It has a woody, fruity, rumlike odor and a spicy, floral taste with a soapy, fatty texture .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302994 (2-Heptyl acetate)

  Mrv1533004251508472D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0302994 (2-Heptyl acetate)

HMDB0302994
     RDKit          3D
2-Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.9585    1.5370   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.3263   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -0.1064   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -0.1509   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -1.5186   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.4359   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -2.7447   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.3718    0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    0.7742   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    1.8982    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.8467   -1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    2.5867    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    0.8574    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    1.3881   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.5420   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.0008    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.8374   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.2965    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.0489   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.6078    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.3067   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.7628    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -1.2150   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -3.5336   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -3.0387   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -2.7319    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    1.5868    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    2.2672   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    2.7827    0.4013 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
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3D SDF for HMDB0302994 (2-Heptyl acetate)

  Mrv1533004251508472D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302994

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3

> <INCHI_KEY>
VJYWBLDDQZIGJI-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.241

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.09749691024031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-2-yl acetate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.552159711

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0019645758740285

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.9072

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302994 (2-Heptyl acetate)

HMDB0302994
     RDKit          3D
2-Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.9585    1.5370   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.3263   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -0.1064   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -0.1509   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0091   -1.5186   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.4359   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -2.7447   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.3718    0.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    0.7742   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    1.8982    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    0.8467   -1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    2.5867    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    0.8574    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    1.3881   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.5420   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.0008    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.8374   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.2965    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    0.0489   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.6078    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.3067   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.7628    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -1.2150   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -3.5336   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -3.0387   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -2.7319    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    1.5868    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    2.2672   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    2.7827    0.4013 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
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PDB for HMDB0302994 (2-Heptyl acetate)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.598   4.771   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.932   2.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0302994 (2-Heptyl acetate)

COMPND    HMDB0302994
HETATM    1  C1  UNL     1       3.958   1.537  -0.134  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.500   1.326  -0.418  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.064  -0.106  -0.112  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.582  -0.151  -0.449  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.009  -1.519  -0.199  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.478  -1.436  -0.569  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.188  -2.745  -0.363  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.033  -0.372   0.152  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.546   0.774  -0.418  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.132   1.898   0.347  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.501   0.847  -1.684  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.084   2.587   0.208  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.343   0.857   0.656  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.594   1.388  -1.036  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.343   1.542  -1.500  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.904   2.001   0.232  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.645  -0.837  -0.684  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.253  -0.297   0.964  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.506   0.049  -1.543  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.082   0.608   0.147  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.472  -2.307  -0.788  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.020  -1.763   0.893  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.516  -1.215  -1.664  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.393  -3.534  -0.244  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.779  -3.039  -1.250  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.784  -2.732   0.553  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.457   1.587   1.362  1.00  0.00           H  
HETATM   28  H17 UNL     1      -4.067   2.267  -0.159  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.466   2.783   0.401  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   24   25   26
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   27   28   29
END
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SMILES for HMDB0302994 (2-Heptyl acetate)

CCCCCC(C)OC(C)=O
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INCHI for HMDB0302994 (2-Heptyl acetate)

InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methylhexyl acetic acidGenerator
2-Heptyl acetic acidGenerator
Chemical FormulaC9H18O2
Average Molecular Weight158.241
Monoisotopic Molecular Weight158.13067982
IUPAC Nameheptan-2-yl acetate
Traditional Nameheptan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CCCCCC(C)OC(C)=O
InChI Identifier
InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3
InChI KeyVJYWBLDDQZIGJI-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 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
Predicted Chromatographic Properties
Spectra
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 IDFDB007187
KNApSAcK IDNot Available
Chemspider ID72273
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80018
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