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Showing NP-Card for Octyl phenylacetate (NP0337795)

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Record Information
Version2.0
Created at2024-09-11 12:30:30 UTC
Updated at2024-09-11 12:30:30 UTC
NP-MRD IDNP0337795
Secondary Accession NumbersNone
Natural Product Identification
Common NameOctyl phenylacetate
DescriptionOctyl phenylacetate, also known as fema 2812 or octyl alpha-toluate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Octyl phenylacetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Octyl phenylacetate is a basil, bois de rose, and earthy tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337795 (Octyl phenylacetate)


  Mrv0541 05061309582D          

 18 18  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
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3D MOL for NP0337795 (Octyl phenylacetate)

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3D SDF for NP0337795 (Octyl phenylacetate)

  Mrv0541 05061309582D          

 18 18  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCOC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3

> <INCHI_KEY>
VGYPAVUJUMQTGE-UHFFFAOYSA-N

> <FORMULA>
C16H24O2

> <MOLECULAR_WEIGHT>
248.3606

> <EXACT_MASS>
248.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.55584478998032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl 2-phenylacetate

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
4.8590618359999995

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.086204852056523

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
74.4123

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337795 (Octyl phenylacetate)
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PDB for NP0337795 (Octyl phenylacetate)
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       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.672   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      17.338  11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   12                                                       
CONECT   10    6   13                                                       
CONECT   11    8   15                                                       
CONECT   12    9   15                                                       
CONECT   13   10   18                                                       
CONECT   14   15   16                                                       
CONECT   15   11   12   14                                                  
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0337795 (Octyl phenylacetate)
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SMILES for NP0337795 (Octyl phenylacetate)
CCCCCCCCOC(=O)CC1=CC=CC=C1
Download
INCHI for NP0337795 (Octyl phenylacetate)
InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
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Synonyms
ValueSource
Octyl phenylacetic acidGenerator
Acetic acid, phenyl-, octyl esterHMDB
Benzeneacetic acid, octyl esterHMDB
FEMA 2812HMDB
Octyl alpha-toluateHMDB
Octyl benzeneacetateHMDB
Chemical FormulaC16H24O2
Average Mass248.3606 Da
Monoisotopic Mass248.17763 Da
IUPAC Nameoctyl 2-phenylacetate
Traditional Nameoctyl 2-phenylacetate
CAS Registry NumberNot Available
SMILES
CCCCCCCCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
InChI KeyVGYPAVUJUMQTGE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohol esters  
Direct ParentFatty alcohol esters  
Alternative Parents
Substituents
  • Fatty alcohol ester
    • 

  • Benzenoid
    • 

  • 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 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
logP5.5ALOGPS
logP4.86ChemAxon
logS-5.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity74.41 m³·mol⁻¹ChemAxon
Polarizability30.56 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037713  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016841  
KNApSAcK IDNot Available
Chemspider ID55009  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61050  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References