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Showing NP-Card for Hexanoic acid, propyl ester (NP0045144)

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Record Information
Version2.0
Created at2022-03-10 18:58:43 UTC
Updated at2022-03-10 22:21:09 UTC
NP-MRD IDNP0045144
Secondary Accession NumbersNone
Natural Product Identification
Common NameHexanoic acid, propyl ester
DescriptionHexanoic acid, propyl ester or propyl hexanoate, also known as propyl caproate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. A hexanoate ester obtained by the formal condensation of the carboxyl group of hexanoic acid (caproic acid) with propan-1-ol. Hexanoic acid, propyl ester is a very hydrophobic molecule, practically insoluble in water. Propyl hexanoate is a sweet, fruity, and green tasting compound. It has been detected, but not quantified, in several different foods, such as alcoholic beverages, milk and milk products, fruits, asian pears, and sweet cherries. Propyl hexanoate has also been detected as a volatile component in cannabis plant samples (PMID: 26657499 ). Hexanoic acid is also a constituent of cannabis smoke and is volatilized during the combustion of cannabis (https://Doi.Org/10.1007/978-1-59259-947-9_2).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045144 (Hexanoic acid, propyl ester)


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  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 NP0045144 (Hexanoic acid, propyl ester)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.2332   -0.8035    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    0.6996    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    1.0247   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    0.2930    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    0.5063   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -0.2820    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.9690    1.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -0.2773   -0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698   -1.0265    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -0.7813   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.7163   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.3220    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096   -1.0666    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -1.2252   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.9733    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318    1.2074   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    0.6818   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    2.1166   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.6612    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -0.7898    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    1.5636   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.1725   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867   -0.7635    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -2.0971    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -1.1055   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -1.3308    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    1.1195   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    1.2248    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    0.8793    0.3296 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  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
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for NP0045144 (Hexanoic acid, propyl ester)


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
HTUIWRWYYVBCFT-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.395291512728086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl hexanoate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.836120533333333

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032707661959022

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.115300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0045144 (Hexanoic acid, propyl ester)

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PDB for NP0045144 (Hexanoic acid, propyl ester)
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    4   11                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
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 NP0045144 (Hexanoic acid, propyl ester)
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SMILES for NP0045144 (Hexanoic acid, propyl ester)
CCCCCC(=O)OCCC
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INCHI for NP0045144 (Hexanoic acid, propyl ester)
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Caproic acid propyl esterChEBI
Caproyl acid propyl esterChEBI
Hexanoic acid propyl esterChEBI
N-Propyl hexanoatenChEBI
Propyl caproateChEBI
Caproate propyl esterGenerator
Hexanoate propyl esterGenerator
Propyl caproic acidGenerator
Propyl hexanoic acidGenerator
FEMA 2949HMDB
Hexanoic acid, propyl esterHMDB
N-Propyl hexanoateHMDB
N-Propyl N-hexanoateHMDB
Propionyl hexanoic acidGenerator
Chemical FormulaC9H18O2
Average Mass158.2380 Da
Monoisotopic Mass158.13068 Da
IUPAC Namepropyl hexanoate
Traditional Namepropyl hexanoate
CAS Registry Number626-77-7
SMILES
CCCCCC(=O)OCCC
InChI Identifier
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChI KeyHTUIWRWYYVBCFT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bothriochloa bladhiiLOTUS Database
Cannabis sativaNULL
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.3ALOGPS
logP2.84ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.12 m³·mol⁻¹ChemAxon
Polarizability19.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034165  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012451  
KNApSAcK IDNot Available
Chemspider ID11790  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropyl hexanoate  
METLIN IDNot Available
PubChem Compound12293  
PDB IDNot Available
ChEBI ID87365  
Good Scents IDNot Available
References
General References