Showing NP-Card for Octyl 2-methylpropanoate (NP0337864)

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Record Information
Version2.0
Created at2024-09-11 12:47:46 UTC
Updated at2024-09-11 12:47:46 UTC
NP-MRD IDNP0337864
Secondary Accession NumbersNone
Natural Product Identification
Common NameOctyl 2-methylpropanoate
DescriptionOctyl 2-methylpropanoate, also known as N-octyl isobutyrate or fema 2808, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Octyl 2-methylpropanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Octyl 2-methylpropanoate is a clean, creamy, and fruity tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337864 (Octyl 2-methylpropanoate)

  Mrv0541 05061307362D          

 14 13  0  0  0  0            999 V2000
   -5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for NP0337864 (Octyl 2-methylpropanoate)

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3D SDF for NP0337864 (Octyl 2-methylpropanoate)
  Mrv0541 05061307362D          

 14 13  0  0  0  0            999 V2000
   -5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCOC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3

> <INCHI_KEY>
PQCYCHFQWMNQRJ-UHFFFAOYSA-N

> <FORMULA>
C12H24O2

> <MOLECULAR_WEIGHT>
200.3178

> <EXACT_MASS>
200.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.77235042058669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl 2-methylpropanoate

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.268244141666666

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.065505284807913

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.89180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337864 (Octyl 2-methylpropanoate)
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PDB for NP0337864 (Octyl 2-methylpropanoate)
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      -9.597   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.739   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.406   6.311   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.072   4.001   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11    2    3   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0337864 (Octyl 2-methylpropanoate)
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SMILES for NP0337864 (Octyl 2-methylpropanoate)
CCCCCCCCOC(=O)C(C)C
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INCHI for NP0337864 (Octyl 2-methylpropanoate)
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
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Synonyms
ValueSource
Octyl 2-methylpropanoic acidGenerator
Acetyl 2-methylpropanoateHMDB
Caprylyl isobutyrateHMDB
FEMA 2808HMDB
Isobutyric acid, octyl esterHMDB
Isobutyric acid, octyl ester (6ci,7ci,8ci)HMDB
N-Octyl isobutyrateHMDB
Octyl isobutanoateHMDB
Octyl isobutyrateHMDB
Propanoic acid, 2-methyl-, acetyl esterHMDB
Propanoic acid, 2-methyl-, octyl esterHMDB
Chemical FormulaC12H24O2
Average Mass200.3178 Da
Monoisotopic Mass200.17763 Da
IUPAC Nameoctyl 2-methylpropanoate
Traditional Nameoctyl 2-methylpropanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCOC(=O)C(C)C
InChI Identifier
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
InChI KeyPQCYCHFQWMNQRJ-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
    • 

  • 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 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
logP4.83ALOGPS
logP4.27ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.89 m³·mol⁻¹ChemAxon
Polarizability25.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034137  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012412  
KNApSAcK IDNot Available
Chemspider ID54984  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61024  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References