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Showing NP-Card for Ethyl isobutyl ketone (NP0087422)

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Record Information
Version2.0
Created at2022-05-11 16:49:15 UTC
Updated at2022-05-11 16:49:15 UTC
NP-MRD IDNP0087422
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl isobutyl ketone
DescriptionEthyl isobutyl ketone, also known as 2-methyl-4-hexanone or isobutyl ethyl ketone, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, ethyl isobutyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. Ethyl isobutyl ketone is found in Oreotragus oreotragus and Pogonomyrmex rugosus. Ethyl isobutyl ketone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0087422 (Ethyl isobutyl ketone)


  Mrv0541 02231220302D          

  8  7  0  0  0  0            999 V2000
   17.1870   -4.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9013   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3302   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   -4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1870   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4725   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7580   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for NP0087422 (Ethyl isobutyl ketone)

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.7998   -0.4065   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.7430   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    0.9759    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    2.0162    1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -0.0677    0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.2679    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -1.3759    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    0.9116   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -0.4090   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -1.3414   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -0.2059    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.5676   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.6288   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -1.0358    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    0.1974    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -0.7177   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -1.3246    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -2.3703    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -1.1389    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    1.2002   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    1.7690    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.6520   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

3D SDF for NP0087422 (Ethyl isobutyl ketone)


  Mrv0541 02231220302D          

  8  7  0  0  0  0            999 V2000
   17.1870   -4.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9013   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3302   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   -4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1870   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4725   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7580   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087422

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
DXVYLFHTJZWTRF-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.906702799227489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylhexan-3-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.2389392636666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346644041496422

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.5982

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-hexanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0087422 (Ethyl isobutyl ketone)

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PDB for NP0087422 (Ethyl isobutyl ketone)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      32.082  -8.599   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      34.749  -7.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.416  -6.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.083  -6.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.749  -8.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.082  -7.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.749  -6.289   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.415  -7.059   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    3    4    5                                                  
CONECT    3    2    6                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    1    3    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0087422 (Ethyl isobutyl ketone)
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SMILES for NP0087422 (Ethyl isobutyl ketone)
CCC(=O)CC(C)C
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INCHI for NP0087422 (Ethyl isobutyl ketone)
InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
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View in JSmol
Synonyms
ValueSource
2-Methyl-4-hexanoneHMDB
5-Methyl-3-hexanoneHMDB
5-Methylhexan-3-oneHMDB
Isobutyl ethyl ketoneHMDB
Chemical FormulaC7H14O
Average Mass114.1855 Da
Monoisotopic Mass114.10447 Da
IUPAC Name5-methylhexan-3-one
Traditional Name5-methyl-3-hexanone
CAS Registry NumberNot Available
SMILES
CCC(=O)CC(C)C
InChI Identifier
InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChI KeyDXVYLFHTJZWTRF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
Oreotragus oreotragusLOTUS Database
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Pogonomyrmex rugosusLOTUS Database
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentKetones  
Alternative Parents
Substituents
  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.03ALOGPS
logP2.24ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.6 m³·mol⁻¹ChemAxon
Polarizability13.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0005841  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023779  
KNApSAcK IDNot Available
Chemspider ID11687  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12187  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References