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Showing NP-Card for 3-Methylbutyl 3-oxobutanoate (NP0338250)

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Record Information
Version2.0
Created at2024-09-11 14:35:27 UTC
Updated at2024-09-11 14:35:27 UTC
NP-MRD IDNP0338250
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methylbutyl 3-oxobutanoate
Description3-Methylbutyl 3-oxobutanoate, also known as 3-methylbutyl acetoacetate or acetoacetic acid isoamyl ester, belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. 3-Methylbutyl 3-oxobutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methylbutyl 3-oxobutanoate is a sweet, ethereal, and fermented tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338250 (3-Methylbutyl 3-oxobutanoate)


  Mrv0541 01081307412D          

 12 11  0  0  0  0            999 V2000
    0.7283    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    1.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for NP0338250 (3-Methylbutyl 3-oxobutanoate)

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3D SDF for NP0338250 (3-Methylbutyl 3-oxobutanoate)

  Mrv0541 01081307412D          

 12 11  0  0  0  0            999 V2000
    0.7283    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    1.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    0.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338250

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3

> <INCHI_KEY>
XHRGPLDMNNGHCX-UHFFFAOYSA-N

> <FORMULA>
C9H16O3

> <MOLECULAR_WEIGHT>
172.2215

> <EXACT_MASS>
172.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.10221253023988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 3-oxobutanoate

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.755320421333333

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.930989570703336

> <JCHEM_PKA_STRONGEST_BASIC>
-6.960060546076168

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
45.730199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338250 (3-Methylbutyl 3-oxobutanoate)
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PDB for NP0338250 (3-Methylbutyl 3-oxobutanoate)
HEADER    PROTEIN                                 08-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-13         0                                  
HETATM    1  C   UNK     0       1.359   2.578   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.026   3.347   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.359   1.039   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.693   3.347   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.027   2.578   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.027   1.039   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.361   3.347   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.308   2.578   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.642   3.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.976   2.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.310   3.347   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.976   1.039   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    8                                                       
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0338250 (3-Methylbutyl 3-oxobutanoate)
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SMILES for NP0338250 (3-Methylbutyl 3-oxobutanoate)
CC(C)CCOC(=O)CC(C)=O
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INCHI for NP0338250 (3-Methylbutyl 3-oxobutanoate)
InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3
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Synonyms
ValueSource
3-Methylbutyl 3-oxobutanoic acidGenerator
3-Methylbutyl acetoacetateHMDB
3-Methylbutyl beta-ketobutyrateHMDB
Acetoacetic acid isoamyl esterHMDB
Acetoacetic acid, isopentyl esterHMDB
Butanoic acid, 3-oxo-, 3-methylbutyl esterHMDB
FEMA 3551HMDB
Isoamyl 3-oxobutanoateHMDB
Isoamyl acetoacetateHMDB
Isoamyl acetylacetateHMDB
Isoamyl beta-ketobutyrateHMDB
Isopentyl 3-oxobutanoateHMDB
Isopentyl acetoacetateHMDB
Isopentyl beta-ketobutyrateHMDB
Chemical FormulaC9H16O3
Average Mass172.2215 Da
Monoisotopic Mass172.10994 Da
IUPAC Name3-methylbutyl 3-oxobutanoate
Traditional Name3-methylbutyl 3-oxobutanoate
CAS Registry NumberNot Available
SMILES
CC(C)CCOC(=O)CC(C)=O
InChI Identifier
InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3
InChI KeyXHRGPLDMNNGHCX-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 beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassBeta-keto acids and derivatives  
Direct ParentBeta-keto acids and derivatives  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Beta-keto acid
    • 

  • Fatty acyl
    • 

  • 1,3-dicarbonyl compound
    • 

  • 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
logP1.34ALOGPS
logP1.76ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.93ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.73 m³·mol⁻¹ChemAxon
Polarizability19.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036396  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015275  
KNApSAcK IDNot Available
Chemspider ID55235  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61296  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available