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Showing NP-Card for methyl phenylpropionate (NP0267735)

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Record Information
Version2.0
Created at2022-09-08 12:36:27 UTC
Updated at2022-09-08 12:36:27 UTC
NP-MRD IDNP0267735
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl phenylpropionate
DescriptionMethyl 3-phenylpropanoate, also known as methyl dihydrocinnamate or dihydromethyl cinnamate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl 3-phenylpropanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Methyl 3-phenylpropanoate is a balsam, floral, and fruity tasting compound. methyl phenylpropionate is found in Achillea abrotanoides, Artemisia salsoloides, Nepeta racemosa, Piper sarmentosum and Typha angustifolia. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0267735 (methyl phenylpropionate)


  Mrv0541 05061304592D          

 12 12  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  1  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for NP0267735 (methyl phenylpropionate)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.3939    0.7604    1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -0.3860    1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -0.3379    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.8108   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -1.5114   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.2646   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.3834   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    0.9397   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592    1.7664   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.2372   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -0.0810    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -0.8856   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    0.6205    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    1.6960    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    0.8161    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -2.0848    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -2.3063   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -0.8695   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -2.2318   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    1.4142   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    2.8122   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    1.9019    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -0.4935    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -1.9397    0.1803 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for NP0267735 (methyl phenylpropionate)


  Mrv0541 05061304592D          

 12 12  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  1  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

> <INCHI_KEY>
RPUSRLKKXPQSGP-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.136923340752013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-phenylpropanoate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.2014568263333327

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.027623637292609

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.73570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl B-phenylpropionate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0267735 (methyl phenylpropionate)

Download
PDB for NP0267735 (methyl phenylpropionate)
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       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    5    6    7                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    1   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0267735 (methyl phenylpropionate)
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SMILES for NP0267735 (methyl phenylpropionate)
COC(=O)CCC1=CC=CC=C1
Download
INCHI for NP0267735 (methyl phenylpropionate)
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
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View in JSmol
Synonyms
ValueSource
Methyl 3-phenylpropanoic acidGenerator
Benzenepropanoic acid, methyl esterHMDB
beta -Phenylpropionic acid methyl esterHMDB
beta-Phenylpropionic acid methyl esterHMDB
Dihydromethyl cinnamateHMDB
FEMA 2741HMDB
Hydrocinnamic acid, methyl esterHMDB
Hydrocinnamic acid, methyl ester (8ci)HMDB
Methyl (3-phenyi) propanoateHMDB
Methyl 3-phenylpropionateHMDB
Methyl benzenepropanoateHMDB
Methyl beta -phenylpropionateHMDB
Methyl beta-phenylpropionateHMDB
Methyl dihydrocinnamateHMDB
Methyl esterof beta -phenylpropionic acidHMDB
Methyl hydrocinnamateHMDB
Methyl phenylpropionateHMDB
Chemical FormulaC10H12O2
Average Mass164.2011 Da
Monoisotopic Mass164.08373 Da
IUPAC Namemethyl 3-phenylpropanoate
Traditional Namemethyl B-phenylpropionate
CAS Registry NumberNot Available
SMILES
COC(=O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChI KeyRPUSRLKKXPQSGP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Achillea abrotanoidesLOTUS Database
Artemisia salsoloidesLOTUS Database
Nepeta racemosaLOTUS Database
Piper sarmentosumLOTUS Database
Typha angustifoliaLOTUS Database
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
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP2.35ALOGPS
logP2.2ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.74 m³·mol⁻¹ChemAxon
Polarizability18.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030060  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001368  
KNApSAcK IDNot Available
Chemspider ID7360  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7643  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]