Showing NP-Card for Furfuryl octanoate (NP0338271)

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Record Information
Version2.0
Created at2024-09-11 14:40:27 UTC
Updated at2024-09-11 14:40:27 UTC
NP-MRD IDNP0338271
Secondary Accession NumbersNone
Natural Product Identification
Common NameFurfuryl octanoate
DescriptionFurfuryl octanoate, also known as fema 3396 or furfuryl caprylate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Furfuryl octanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Furfuryl octanoate is a sweet, fruity, and metallic tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338271 (Furfuryl octanoate)

  Mrv0541 05061309592D          

 16 16  0  0  0  0            999 V2000
    6.3301    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7805    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6169    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3680    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7603    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610    2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    2.8579    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  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
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3D MOL for NP0338271 (Furfuryl octanoate)

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3D SDF for NP0338271 (Furfuryl octanoate)
  Mrv0541 05061309592D          

 16 16  0  0  0  0            999 V2000
    6.3301    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4735    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7805    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6169    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3680    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7603    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3314    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610    2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    2.8579    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  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)OCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3

> <INCHI_KEY>
JNIWCVWKECYDSV-UHFFFAOYSA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.2961

> <EXACT_MASS>
224.141244506

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.209031959733295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
furan-2-ylmethyl octanoate

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.630647274999999

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4486202642494885

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
62.04820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-2-ylmethyl octanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338271 (Furfuryl octanoate)
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PDB for NP0338271 (Furfuryl octanoate)
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      11.816   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.150   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.483   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.817   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.151   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.484   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.590   4.817   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.560   5.961   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.818   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.820   3.483   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.819   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.153   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.152   6.105   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.152   7.645   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      25.314   3.803   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      22.485   5.335   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    9                                                       
CONECT    7    8   10                                                       
CONECT    8    7   12                                                       
CONECT    9    6   13                                                       
CONECT   10    7   15                                                       
CONECT   11   12   16                                                       
CONECT   12    8   11   15                                                  
CONECT   13    9   14   16                                                  
CONECT   14   13                                                            
CONECT   15   10   12                                                       
CONECT   16   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0338271 (Furfuryl octanoate)
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SMILES for NP0338271 (Furfuryl octanoate)
CCCCCCCC(=O)OCC1=CC=CO1
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INCHI for NP0338271 (Furfuryl octanoate)
InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3
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View in JSmol
Synonyms
ValueSource
Furfuryl octanoic acidGenerator
2-Furanylmethyl octanoateHMDB
2-Furfuryl octanoateHMDB
2-Furylmethyl octanoateHMDB
alpha-Furfuryl octanoateHMDB
FEMA 3396HMDB
Furfuryl caprylateHMDB
Octanoic acid, 2-furanylmethyl esterHMDB
Octanoic acid, furfuryl esterHMDB
Chemical FormulaC13H20O3
Average Mass224.2961 Da
Monoisotopic Mass224.14124 Da
IUPAC Namefuran-2-ylmethyl octanoate
Traditional Namefuran-2-ylmethyl octanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3
InChI KeyJNIWCVWKECYDSV-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 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
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP4.31ALOGPS
logP3.63ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity62.05 m³·mol⁻¹ChemAxon
Polarizability26.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037730  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016860  
KNApSAcK IDNot Available
Chemspider ID55835  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61985  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References