Showing NP-Card for methyl propionate (NP0189186)

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Record Information
Version2.0
Created at2022-09-04 05:37:58 UTC
Updated at2022-09-04 05:37:58 UTC
NP-MRD IDNP0189186
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl propionate
DescriptionMethyl propionate, also known as fema 2742, belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl propionate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Methyl propionate is an apple, fresh, and fruity tasting compound. Outside of the human body, Methyl propionate has been detected, but not quantified in, evergreen blackberries. This could make methyl propionate a potential biomarker for the consumption of these foods. methyl propionate is found in Actinidia chinensis, Ananas comosus and Coffea arabica. Methyl propionate is a flavouring ingredient.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0189186 (methyl propionate)

  Mrv0541 02241218122D          

  6  5  0  0  0  0            999 V2000
    0.0408    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
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3D MOL for NP0189186 (methyl propionate)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -1.9616    0.5601    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -0.7361   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051   -0.5159    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.8556    1.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.0803   -0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    0.3058   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    0.6706   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    1.3712   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.7026    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -1.2031   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.4084    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.6745    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    0.7616   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.9413    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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3D SDF for NP0189186 (methyl propionate)

  Mrv0541 02241218122D          

  6  5  0  0  0  0            999 V2000
    0.0408    0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0189186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3

> <INCHI_KEY>
RJUFJBKOKNCXHH-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.307872357431197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl propanoate

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.6230841886666665

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.020930044870365

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.0397

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl propionate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0189186 (methyl propionate)

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PDB for NP0189186 (methyl propionate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.076   1.539   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.308   2.309   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.308  -2.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.308  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.076   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.308  -0.769   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0189186 (methyl propionate)
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SMILES for NP0189186 (methyl propionate)
CCC(=O)OC
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INCHI for NP0189186 (methyl propionate)
InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Methyl propionic acidGenerator
FEMA 2742HMDB
Methyl ester OF propanoic acidHMDB
Methyl propylateHMDB
Propanoic acid, methyl esterHMDB
Propionic acid, methyl esterHMDB
Chemical FormulaC4H8O2
Average Mass88.1051 Da
Monoisotopic Mass88.05243 Da
IUPAC Namemethyl propanoate
Traditional Namemethyl propionate
CAS Registry NumberNot Available
SMILES
CCC(=O)OC
InChI Identifier
InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3
InChI KeyRJUFJBKOKNCXHH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Actinidia chinensisLOTUS Database
Ananas comosusLOTUS Database
Coffea arabicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentMethyl esters  
Alternative Parents
Substituents
  • Methyl 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
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
logP0.68ALOGPS
logP0.62ChemAxon
logS0.17ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.04 m³·mol⁻¹ChemAxon
Polarizability9.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030062  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001370  
KNApSAcK IDNot Available
Chemspider ID10653  
KEGG Compound IDNot Available
BioCyc IDCPD-15782  
BiGG IDNot Available
Wikipedia LinkMethyl propionate  
METLIN IDNot Available
PubChem Compound11124  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]