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Showing NP-Card for 2-Phenylethyl formate (NP0049633)

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Record Information
Version2.0
Created at2022-03-17 21:15:37 UTC
Updated at2022-03-17 21:15:37 UTC
NP-MRD IDNP0049633
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Phenylethyl formate
Description2-Phenylethyl formate, also known as benzylcarbinyl formate or 2-phenethyl methanoate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl formate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenylethyl formate is a bitter, green, and herbal tasting compound. Outside of the human body, 2-Phenylethyl formate is found, on average, in the highest concentration within bilberries. This could make 2-phenylethyl formate a potential biomarker for the consumption of these foods. 2-Phenylethyl formate is found in Achillea abrotanoides, Coffea arabica, Plumeria rubra and Vanilla planifolia. A formate ester of 2-phenylethanol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049633 (2-Phenylethyl formate)


  Mrv0541 05061311502D          

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for NP0049633 (2-Phenylethyl formate)

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3D SDF for NP0049633 (2-Phenylethyl formate)

  Mrv0541 05061311502D          

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=COCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2

> <INCHI_KEY>
IKDIJXDZEYHZSD-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.006570972409875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethyl formate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.886983956

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.817178464601194

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.2899

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl formate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049633 (2-Phenylethyl formate)
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PDB for NP0049633 (2-Phenylethyl formate)
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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   11                                                       
CONECT    8   10   11                                                       
CONECT    9    4    5    6                                                  
CONECT   10    8                                                            
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0049633 (2-Phenylethyl formate)
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SMILES for NP0049633 (2-Phenylethyl formate)
O=COCCC1=CC=CC=C1
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INCHI for NP0049633 (2-Phenylethyl formate)
InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
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View in JSmol
Synonyms
ValueSource
2-Phenethyl methanoateChEBI
Benzylcarbinyl formateChEBI
Benzylcarbinyl methanoateChEBI
beta-Phenethyl formateChEBI
Formic acid phenethyl esterChEBI
2-Phenethyl methanoic acidGenerator
Benzylcarbinyl formic acidGenerator
Benzylcarbinyl methanoic acidGenerator
b-Phenethyl formateGenerator
b-Phenethyl formic acidGenerator
beta-Phenethyl formic acidGenerator
Β-phenethyl formateGenerator
Β-phenethyl formic acidGenerator
Formate phenethyl esterGenerator
2-Phenylethyl formic acidGenerator
2-Fenylethylester kyseliny mravenciHMDB
2-Phenethyl formateHMDB
2-Phenylethyl formate, 9ciHMDB
Benzeneethanol, formateHMDB
Benzyl carbinyl formateHMDB
beta -Phenethyl formateHMDB
beta -Phenylethyl formateHMDB
beta-Phenylethyl formateHMDB
FEMA 2864HMDB
Formic acid, 2-phenylethyl esterHMDB
Formic acid, phenethyl esterHMDB
Phenethyl alcohol, formateHMDB
Phenethyl alcohol, formate (8ci)HMDB
Phenethyl formateHMDB
Phenyl ethyl formateHMDB
Phenylethyl formateHMDB
Chemical FormulaC9H10O2
Average Mass150.1745 Da
Monoisotopic Mass150.06808 Da
IUPAC Name2-phenylethyl formate
Traditional Name2-phenylethyl formate
CAS Registry Number104-62-1
SMILES
O=COCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChI KeyIKDIJXDZEYHZSD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Achillea abrotanoidesLOTUS Database
Coffea arabicaLOTUS Database
Plumeria rubraLOTUS Database
Vaccinium myrtillusFooDB
Vanilla planifolia Jacks.LOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • 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 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
logP2.14ALOGPS
logP1.89ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.29 m³·mol⁻¹ChemAxon
Polarizability16.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040428  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020161  
KNApSAcK IDNot Available
Chemspider ID7425  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7711  
PDB IDNot Available
ChEBI ID87417  
Good Scents IDNot Available
References
General ReferencesNot Available