Showing NP-Card for Ethyl 2-ethylbutanoate (NP0337829)

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Record Information
Version2.0
Created at2024-09-11 12:38:54 UTC
Updated at2024-09-11 12:38:54 UTC
NP-MRD IDNP0337829
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl 2-ethylbutanoate
DescriptionEthyl 2-ethylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 2-ethylbutanoate is used as a food additive ("EAFUS: Everything Added to Food in the United States. "). Ethyl 2-ethylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337829 (Ethyl 2-ethylbutanoate)

  Mrv0541 05061311442D          

 10  9  0  0  0  0            999 V2000
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0337829 (Ethyl 2-ethylbutanoate)

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3D SDF for NP0337829 (Ethyl 2-ethylbutanoate)
  Mrv0541 05061311442D          

 10  9  0  0  0  0            999 V2000
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-7(5-2)8(9)10-6-3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
MJGSLNIPTRPYJV-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.896732781969433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-ethylbutanoate

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.4120157516666665

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.070806022653267

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.564800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-ethylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337829 (Ethyl 2-ethylbutanoate)
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PDB for NP0337829 (Ethyl 2-ethylbutanoate)
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  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.620  -5.335   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    7                                                       
CONECT    6    3   10                                                       
CONECT    7    4    5    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0337829 (Ethyl 2-ethylbutanoate)
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SMILES for NP0337829 (Ethyl 2-ethylbutanoate)
CCOC(=O)C(CC)CC
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INCHI for NP0337829 (Ethyl 2-ethylbutanoate)
InChI=1S/C8H16O2/c1-4-7(5-2)8(9)10-6-3/h7H,4-6H2,1-3H3
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Synonyms
ValueSource
Ethyl 2-ethylbutanoic acidGenerator
2-Ethyl-N-butyric acid ethyl esterHMDB
Butanoic acid, 2-ethyl-, ethyl esterHMDB
Ethyl 2-ethylbutyrateHMDB
Chemical FormulaC8H16O2
Average Mass144.2114 Da
Monoisotopic Mass144.11503 Da
IUPAC Nameethyl 2-ethylbutanoate
Traditional Nameethyl 2-ethylbutanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(CC)CC
InChI Identifier
InChI=1S/C8H16O2/c1-4-7(5-2)8(9)10-6-3/h7H,4-6H2,1-3H3
InChI KeyMJGSLNIPTRPYJV-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
    • 

  • 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
logP2.65ALOGPS
logP2.41ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.56 m³·mol⁻¹ChemAxon
Polarizability16.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040298  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020020  
KNApSAcK IDNot Available
Chemspider ID68803  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76326  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References