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Showing metabocard for Heptyl 2-methylpropanoate (HMDB0040171)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:42:52 UTC
Update Date2023-02-21 17:27:49 UTC
HMDB IDHMDB0040171
Secondary Accession Numbers
  • HMDB40171
Metabolite Identification
Common NameHeptyl 2-methylpropanoate
DescriptionHeptyl 2-methylpropanoate 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). Heptyl 2-methylpropanoate is a sweet, apple, and apricot tasting compound. Heptyl 2-methylpropanoate has been detected, but not quantified in, alcoholic beverages. This could make heptyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heptyl 2-methylpropanoate.
Structure
Data?1677000469
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040171 (Heptyl 2-methylpropanoate)


  Mrv0541 05061311402D          

 13 12  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.3184    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
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040171 (Heptyl 2-methylpropanoate)

HMDB0040171
     RDKit          3D
Heptyl 2-methylpropanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.6301    0.8615   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    0.9898   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -0.3995    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -0.1866    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -1.4947    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.2301    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -0.6004   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.3485    0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.2379   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    0.5194   -1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113    0.5239   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -0.7498   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    1.5672    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    0.6184   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0498    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    1.7925   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.4693   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    1.6418    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -1.0618   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -0.7789    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    0.2213   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    0.5392    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -2.0164    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -2.1516   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -0.4916    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -2.1299    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.4443   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -1.2190   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    0.9657   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -0.8682    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -1.5764   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878   -0.6790   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    1.0842    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    2.2620    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    2.1941    0.3786 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0040171 (Heptyl 2-methylpropanoate)


  Mrv0541 05061311402D          

 13 12  0  0  0  0            999 V2000
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.3184    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
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040171

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCOC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3

> <INCHI_KEY>
RFDUMBPGZUIKOG-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.654350126907758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptyl 2-methylpropanoate

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.8236754766666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.065505284807901

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.29080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040171 (Heptyl 2-methylpropanoate)

HMDB0040171
     RDKit          3D
Heptyl 2-methylpropanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
    5.6301    0.8615   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    0.9898   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -0.3995    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -0.1866    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -1.4947    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -1.2301    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -0.6004   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.3485    0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.2379   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    0.5194   -1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113    0.5239   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -0.7498   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5223    1.5672    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    0.6184   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0498    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    1.7925   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.4693   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    1.6418    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -1.0618   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -0.7789    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    0.2213   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    0.5392    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -2.0164    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -2.1516   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -0.4916    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -2.1299    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.4443   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -1.2190   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    0.9657   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -0.8682    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -1.5764   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878   -0.6790   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    1.0842    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    2.2620    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834    2.1941    0.3786 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
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PDB for HMDB0040171 (Heptyl 2-methylpropanoate)

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      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.739   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.406   6.311   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.072   4.001   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10    2    3   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0040171 (Heptyl 2-methylpropanoate)

COMPND    HMDB0040171
HETATM    1  C1  UNL     1       5.630   0.861  -0.345  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.154   0.990  -0.064  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.571  -0.399   0.226  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.085  -0.187   0.498  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.399  -1.495   0.798  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.052  -1.230   1.079  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.694  -0.600  -0.105  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.094  -0.348   0.115  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.845   0.238  -0.895  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.237   0.519  -1.965  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.311   0.524  -0.720  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.067  -0.750  -0.450  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.522   1.567   0.357  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.832   0.618  -1.406  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.062   0.050   0.294  1.00  0.00           H  
HETATM   16  H3  UNL     1       6.183   1.792  -0.093  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.632   1.469  -0.902  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.051   1.642   0.826  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.730  -1.062  -0.629  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.010  -0.779   1.169  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.675   0.221  -0.452  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.910   0.539   1.286  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.910  -2.016   1.638  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.422  -2.152  -0.122  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.063  -0.492   1.936  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.589  -2.130   1.449  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.277   0.444  -0.229  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.553  -1.219  -1.013  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.662   0.966  -1.666  1.00  0.00           H  
HETATM   30  H17 UNL     1      -5.163  -0.868   0.653  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.482  -1.576  -0.916  1.00  0.00           H  
HETATM   32  H19 UNL     1      -6.088  -0.679  -0.908  1.00  0.00           H  
HETATM   33  H20 UNL     1      -4.621   1.084   1.348  1.00  0.00           H  
HETATM   34  H21 UNL     1      -5.352   2.262   0.121  1.00  0.00           H  
HETATM   35  H22 UNL     1      -3.583   2.194   0.379  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   29
CONECT   12   30   31   32
CONECT   13   33   34   35
END
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SMILES for HMDB0040171 (Heptyl 2-methylpropanoate)

CCCCCCCOC(=O)C(C)C
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INCHI for HMDB0040171 (Heptyl 2-methylpropanoate)

InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Heptyl 2-methylpropanoic acidGenerator
-Heptyl iso-butyrateHMDB
FEMA 2550HMDB
Heptyi isobutyrateHMDB
Heptyl iobutyrateHMDB
Heptyl isobutanoateHMDB
Heptyl isobutyrateHMDB
Isobutyric acid, heptyl esterHMDB
N-Heptyl iso-butyrateHMDB
Propanoic acid, 2-methyl-, heptyl esterHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Nameheptyl 2-methylpropanoate
Traditional Nameheptyl 2-methylpropanoate
CAS Registry Number2349-13-5
SMILES
CCCCCCCOC(=O)C(C)C
InChI Identifier
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3
InChI KeyRFDUMBPGZUIKOG-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 locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point212.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility12.56 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.196 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.04 g/LALOGPS
logP4.35ALOGPS
logP3.82ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.29 m³·mol⁻¹ChemAxon
Polarizability23.65 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
DarkChem[M+H]+144.48531661259
DarkChem[M-H]-143.2131661259
DeepCCS[M+H]+152.15430932474
DeepCCS[M-H]-148.4730932474
DeepCCS[M-2H]-186.24730932474
DeepCCS[M+Na]+161.80930932474
AllCCS[M+H]+147.932859911
AllCCS[M+H-H2O]+144.332859911
AllCCS[M+NH4]+151.332859911
AllCCS[M+Na]+152.332859911
AllCCS[M-H]-150.032859911
AllCCS[M+Na-2H]-151.732859911
AllCCS[M+HCOO]-153.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Heptyl 2-methylpropanoateCCCCCCCOC(=O)C(C)C1468.9Standard polar33892256
Heptyl 2-methylpropanoateCCCCCCCOC(=O)C(C)C1232.3Standard non polar33892256
Heptyl 2-methylpropanoateCCCCCCCOC(=O)C(C)C1260.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Heptyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0596-9000000000-5dbbf52836e457833bc12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0596-9000000000-5dbbf52836e457833bc12018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9100000000-9769219bf049e7988ffb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 10V, Positive-QTOFsplash10-000i-6900000000-f1e6712d782124be2c722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 20V, Positive-QTOFsplash10-006t-9100000000-3388e49366e8b936e5bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0596-9000000000-f72eac67f2e3de7ed74d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 10V, Negative-QTOFsplash10-000i-4900000000-5fc2e57e4f2254948d062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9200000000-ab3d9765ef4c22e15d112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-d4eb70f0d9f917b155462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 10V, Positive-QTOFsplash10-0a4l-9000000000-0a0d775623f10b07e4162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 20V, Positive-QTOFsplash10-00dl-9000000000-fe8c9684ae20c34b2bf82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-fc6cd284e51397a721152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 10V, Negative-QTOFsplash10-00kr-0900000000-135bca30a90bbab738212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9000000000-64d5472b0b097def08fa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-c30b3aa13243112874452021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB019882
KNApSAcK IDNot Available
Chemspider ID55243
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61304
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008521
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.. .