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Showing NP-Card for Butyl levulinate (NP0337161)

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Record Information
Version2.0
Created at2024-09-11 09:34:49 UTC
Updated at2024-09-11 09:34:49 UTC
NP-MRD IDNP0337161
Secondary Accession NumbersNone
Natural Product Identification
Common NameButyl levulinate
DescriptionButyl levulinate, also known as fema 2207, belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Butyl levulinate is an extremely weak basic (essentially neutral) compound (based on its pKa). Butyl levulinate is a bitter, caramel, and fruity tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337161 (Butyl levulinate)


  Mrv0541 05061311402D          

 12 11  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    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
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for NP0337161 (Butyl levulinate)

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3D SDF for NP0337161 (Butyl levulinate)

  Mrv0541 05061311402D          

 12 11  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    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
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337161

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3

> <INCHI_KEY>
ISBWNEKJSSLXOD-UHFFFAOYSA-N

> <FORMULA>
C9H16O3

> <MOLECULAR_WEIGHT>
172.2215

> <EXACT_MASS>
172.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.54750811169748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 4-oxopentanoate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.400935626

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.542102591603104

> <JCHEM_PKA_STRONGEST_BASIC>
-6.841995248841298

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
45.73080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 4-oxopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337161 (Butyl levulinate)
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PDB for NP0337161 (Butyl levulinate)
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      -4.977   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.026   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.692   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.692  -0.206   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.691   3.644   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.357   1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    4   12                                                       
CONECT    8    2    5   10                                                  
CONECT    9    6   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0337161 (Butyl levulinate)
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SMILES for NP0337161 (Butyl levulinate)
CCCCOC(=O)CCC(C)=O
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INCHI for NP0337161 (Butyl levulinate)
InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
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Synonyms
ValueSource
Butyl levulinic acidGenerator
4-Ketopentanoic acid butyl esterHMDB
Butyl 4-ketovalerateHMDB
Butyl 4-oxopentanoateHMDB
Butyl acetylpropionateHMDB
Butyl laevulinateHMDB
FEMA 2207HMDB
Levulinic acid N-butyl esterHMDB
Levulinic acid, butyl esterHMDB
N-Butyl 4-oxopentanoateHMDB
N-Butyl laevulinateHMDB
N-Butyl levulinateHMDB
Pentanoic acid, 4-oxo-, butyl esterHMDB
Butyl 4-oxopentanoic acidGenerator
Chemical FormulaC9H16O3
Average Mass172.2215 Da
Monoisotopic Mass172.10994 Da
IUPAC Namebutyl 4-oxopentanoate
Traditional Namebutyl 4-oxopentanoate
CAS Registry NumberNot Available
SMILES
CCCCOC(=O)CCC(C)=O
InChI Identifier
InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
InChI KeyISBWNEKJSSLXOD-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 gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassGamma-keto acids and derivatives  
Direct ParentGamma-keto acids and derivatives  
Alternative Parents
Substituents
  • Gamma-keto acid
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Ketone
    • 

  • 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
logP1.36ALOGPS
logP1.4ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)17.54ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.73 m³·mol⁻¹ChemAxon
Polarizability19.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040165  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019874  
KNApSAcK IDNot Available
Chemspider ID15496  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16331  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available