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Showing NP-Card for 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate (NP0337490)

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Record Information
Version2.0
Created at2024-09-11 11:05:24 UTC
Updated at2024-09-11 11:05:24 UTC
NP-MRD IDNP0337490
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-4-phenyl-2-butyl 2-methylpropanoate
Description2-Methyl-4-phenyl-2-butyl 2-methylpropanoate, also known as dimethyl(phenylethyl)carbinyl isobutyrate or 1,1-dimethyl-3-phenylpropyl isobutyrate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate is a sweet, floral, and fruity tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337490 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)


  Mrv0541 05061309542D          

 17 17  0  0  0  0            999 V2000
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
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3D MOL for NP0337490 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

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3D SDF for NP0337490 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)

  Mrv0541 05061309542D          

 17 17  0  0  0  0            999 V2000
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3

> <INCHI_KEY>
WCEXWNUHYPYHDN-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.709915916892374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-phenylbutan-2-yl 2-methylpropanoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.320925147333332

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.081881067535658

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.6398

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-phenylbutan-2-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337490 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)
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PDB for NP0337490 (2-Methyl-4-phenyl-2-butyl 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      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10   11   13                                                       
CONECT   11   10   15                                                       
CONECT   12    1    2   14                                                  
CONECT   13    8    9   10                                                  
CONECT   14   12   16   17                                                  
CONECT   15    3    4   11   17                                             
CONECT   16   14                                                            
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0337490 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)
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SMILES for NP0337490 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)
CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1
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INCHI for NP0337490 (2-Methyl-4-phenyl-2-butyl 2-methylpropanoate)
InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
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View in JSmol
Synonyms
ValueSource
2-Methyl-4-phenyl-2-butyl 2-methylpropanoic acidGenerator
1,1-Dimethyl-3-phenylpropyl 2-methylpropanoateHMDB
1,1-Dimethyl-3-phenylpropyl isobutyrateHMDB
2-Methyl-4-phenyl-2-butyl isobutyrateHMDB
Dimethyl phenethyl carbinyl isobutyrateHMDB
Dimethyl(phenylethyl)carbinyl isobutyrateHMDB
Dimethylphenyl ethylcarbinyl isobutyrateHMDB
Dmpec 2-methylpropanoateHMDB
Dmpec isobutyrateHMDB
FEMA 2736HMDB
Isobutyric acid, 1,1-dimethyl-3-phenylpropyl esterHMDB
Phenylethyl dimethyl carbinyl isobutyrateHMDB
2-Methyl-4-phenylbutan-2-yl 2-methylpropanoic acidGenerator
Chemical FormulaC15H22O2
Average Mass234.3340 Da
Monoisotopic Mass234.16198 Da
IUPAC Name2-methyl-4-phenylbutan-2-yl 2-methylpropanoate
Traditional Name2-methyl-4-phenylbutan-2-yl 2-methylpropanoate
CAS Registry NumberNot Available
SMILES
CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChI KeyWCEXWNUHYPYHDN-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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP4.61ALOGPS
logP4.32ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity69.64 m³·mol⁻¹ChemAxon
Polarizability27.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037640  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016756  
KNApSAcK IDNot Available
Chemspider ID55370  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61446  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available