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Showing NP-Card for 2-Methylbutyl 3-methylbutanoate (NP0049000)

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Record Information
Version2.0
Created at2022-03-17 21:05:33 UTC
Updated at2022-03-17 21:05:33 UTC
NP-MRD IDNP0049000
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methylbutyl 3-methylbutanoate
Description2-Methylbutyl 3-methylbutanoate, also known as 2-methylbutyl isopentanoate or fema 3506, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Methylbutyl 3-methylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Methylbutyl 3-methylbutanoate is an apple, cheese, and earthy tasting compound. Outside of the human body, 2-Methylbutyl 3-methylbutanoate has been detected, but not quantified in, spearmints. 2-Methylbutyl 3-methylbutanoate is found in Hypericum perforatum. This could make 2-methylbutyl 3-methylbutanoate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049000 (2-Methylbutyl 3-methylbutanoate)


  Mrv0541 05061310112D          

 12 11  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for NP0049000 (2-Methylbutyl 3-methylbutanoate)

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3D SDF for NP0049000 (2-Methylbutyl 3-methylbutanoate)

  Mrv0541 05061310112D          

 12 11  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049000

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3

> <INCHI_KEY>
CYGPPWVXOWCHJB-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.774312504417907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylbutyl 3-methylbutanoate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.0435437909999994

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.036163192378973

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.53450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbutyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049000 (2-Methylbutyl 3-methylbutanoate)
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PDB for NP0049000 (2-Methylbutyl 3-methylbutanoate)
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      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.922  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746  -0.357   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    1    9                                                       
CONECT    6    8   10                                                       
CONECT    7    9   12                                                       
CONECT    8    2    3    6                                                  
CONECT    9    4    5    7                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0049000 (2-Methylbutyl 3-methylbutanoate)
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SMILES for NP0049000 (2-Methylbutyl 3-methylbutanoate)
CCC(C)COC(=O)CC(C)C
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INCHI for NP0049000 (2-Methylbutyl 3-methylbutanoate)
InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3
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View in JSmol
Synonyms
ValueSource
2-Methylbutyl 3-methylbutanoic acidGenerator
2-Methyl butyl-3-methyl butyrateHMDB
2-Methylbutyl isopentanoateHMDB
2-Methylbutyl isovalerateHMDB
2-Methylbutyl isovalerate (2-methylbutyl-3-methyl butyrate)HMDB
2-Methylbutyl isovalerianateHMDB
3-Methylbutanoic acid, 2-methylbutyl esterHMDB
Butanoic acid, 3-methyl-, 2-methylbutyl esterHMDB
FEMA 3506HMDB
Isovaleric acid, 2-methylbutyl esterHMDB
Chemical FormulaC10H20O2
Average Mass172.2646 Da
Monoisotopic Mass172.14633 Da
IUPAC Name2-methylbutyl 3-methylbutanoate
Traditional Name2-methylbutyl 3-methylbutanoate
CAS Registry Number2445-77-4
SMILES
CCC(C)COC(=O)CC(C)C
InChI Identifier
InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3
InChI KeyCYGPPWVXOWCHJB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Hypericum perforatumLOTUS Database
Mentha spicataFooDB
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
logP3.53ALOGPS
logP3.04ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.53 m³·mol⁻¹ChemAxon
Polarizability20.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038038  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017248  
KNApSAcK IDNot Available
Chemspider ID56226  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62445  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References