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Showing metabocard for 3-Heptyl acetate (HMDB0032309)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:06 UTC
Update Date2023-02-21 17:21:53 UTC
HMDB IDHMDB0032309
Secondary Accession Numbers
  • HMDB32309
Metabolite Identification
Common Name3-Heptyl acetate
Description3-Heptyl acetate, also known as 5-nonanol, acetate, 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). Based on a literature review very few articles have been published on 3-Heptyl acetate.
Structure
Data?1677000113
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032309 (3-Heptyl acetate)

  Mrv0541 05061306272D          

 11 10  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0032309 (3-Heptyl acetate)

HMDB0032309
     RDKit          3D
3-Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.4889    0.9197    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -0.0949    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    0.3346   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -0.5764   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.7012   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -1.6619   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -1.8558   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828    0.5292   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.0487    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    2.3358    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    0.3782    1.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    0.4331    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    1.4608    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.6744   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -0.1644    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -1.0636    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    1.3963   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.3162   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.5824   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -0.2016   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -1.1482    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -2.6616   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863   -1.2880   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364   -2.4391   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -0.8956    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -2.4558    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    2.1108    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    2.8836    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    2.9692    0.3478 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
  5  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
  6 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 HMDB0032309 (3-Heptyl acetate)

  Mrv0541 05061306272D          

 11 10  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032309

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3

> <INCHI_KEY>
QICIMADZMWGDTQ-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.90534381921569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-3-yl acetate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.6301134409999998

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002551997012152

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.830200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptan-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032309 (3-Heptyl acetate)

HMDB0032309
     RDKit          3D
3-Heptyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.4889    0.9197    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -0.0949    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473    0.3346   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -0.5764   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -0.7012   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008   -1.6619   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -1.8558   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828    0.5292   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.0487    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    2.3358    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    0.3782    1.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    0.4331    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    1.4608    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    1.6744   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -0.1644    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -1.0636    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    1.3963   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.3162   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.5824   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -0.2016   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -1.1482    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538   -2.6616   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863   -1.2880   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364   -2.4391   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -0.8956    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -2.4558    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    2.1108    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    2.8836    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    2.9692    0.3478 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
  5  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
  6 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 HMDB0032309 (3-Heptyl 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       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.851  -3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.185  -2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    9                                                       
CONECT    6    4    7                                                       
CONECT    7    6    9                                                       
CONECT    8    3   10   11                                                  
CONECT    9    5    7   11                                                  
CONECT   10    8                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032309 (3-Heptyl acetate)

COMPND    HMDB0032309
HETATM    1  C1  UNL     1       3.489   0.920   0.658  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.403  -0.095   0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.747   0.335  -0.940  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.645  -0.576  -1.388  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.483  -0.701  -0.406  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.501  -1.662  -1.033  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.688  -1.856  -0.110  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.183   0.529  -0.238  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.429   1.049   1.013  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.159   2.336   1.234  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.002   0.378   1.986  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.472   0.433   0.825  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.251   1.461   1.602  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.604   1.674  -0.129  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.723  -0.164   1.191  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.895  -1.064   0.168  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.421   1.396  -0.863  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.528   0.316  -1.730  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.069  -1.582  -1.540  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.253  -0.202  -2.339  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.185  -1.148   0.545  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.054  -2.662  -1.209  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.886  -1.288  -1.982  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.436  -2.439  -0.648  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.142  -0.896   0.193  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.410  -2.456   0.800  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.173   2.111   1.621  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.609   2.884   2.030  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.160   2.969   0.348  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    8   21
CONECT    6    7   22   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 HMDB0032309 (3-Heptyl acetate)

CCCCC(CC)OC(C)=O
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INCHI for HMDB0032309 (3-Heptyl acetate)

InChI=1S/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Heptyl acetic acidGenerator
1-Butylpentyl acetateHMDB
1-ButylpentylacetateHMDB
3-Heptanol, acetateHMDB
5-Nonanol, acetateHMDB
Heptan-3-yl acetic acidHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Nameheptan-3-yl acetate
Traditional Nameheptan-3-yl acetate
CAS Registry Number5921-83-5
SMILES
CCCCC(CC)OC(C)=O
InChI Identifier
InChI=1S/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3
InChI KeyQICIMADZMWGDTQ-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
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point185.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility117.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.181 (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 IDFDB009555
KNApSAcK IDNot Available
Chemspider ID468212
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHeptyl acetate
METLIN IDNot Available
PubChem Compound537615
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .