Showing NP-Card for Nonyl octanoate (NP0338262)

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Record Information
Version2.0
Created at2024-09-11 14:38:17 UTC
Updated at2024-09-11 14:38:17 UTC
NP-MRD IDNP0338262
Secondary Accession NumbersNone
Natural Product Identification
Common NameNonyl octanoate
DescriptionNonyl octanoate, also known as fema 2790 or nonyl caprylate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Nonyl octanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Nonyl octanoate is a sweet, cognac, and floral tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338262 (Nonyl octanoate)

  Mrv0541 05061307362D          

 19 18  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
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3D MOL for NP0338262 (Nonyl octanoate)

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3D SDF for NP0338262 (Nonyl octanoate)
  Mrv0541 05061307362D          

 19 18  0  0  0  0            999 V2000
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCOC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3

> <INCHI_KEY>
HSGQXSBXGSRINJ-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22614142180369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonyl octanoate

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
6.3926698533333335

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874423976

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
81.92329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonyl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338262 (Nonyl octanoate)
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PDB for NP0338262 (Nonyl 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     -10.367  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.305  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.972  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.638  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.304  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   10                                                       
CONECT   10    9   12                                                       
CONECT   11    8   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for NP0338262 (Nonyl octanoate)
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SMILES for NP0338262 (Nonyl octanoate)
CCCCCCCCCOC(=O)CCCCCCC
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INCHI for NP0338262 (Nonyl octanoate)
InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Nonyl octanoic acidGenerator
FEMA 2790HMDB
Nonyl caprylateHMDB
Nonyl octylateHMDB
Octanoic acid, nonyl esterHMDB
Chemical FormulaC17H34O2
Average Mass270.4507 Da
Monoisotopic Mass270.25588 Da
IUPAC Namenonyl octanoate
Traditional Namenonyl octanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCOC(=O)CCCCCCC
InChI Identifier
InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3
InChI KeyHSGQXSBXGSRINJ-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
    • 

  • Fatty acid ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP6.92ALOGPS
logP6.39ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity81.92 m³·mol⁻¹ChemAxon
Polarizability36.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034131  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012405  
KNApSAcK IDNot Available
Chemspider ID512326  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound589365  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References