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Showing NP-Card for 3-Methylbutyl 2-methylbutanoate (NP0049573)

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Record Information
Version2.0
Created at2022-03-17 21:14:39 UTC
Updated at2022-03-17 21:14:39 UTC
NP-MRD IDNP0049573
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methylbutyl 2-methylbutanoate
Description3-Methylbutyl 2-methylbutanoate, also known as iso-amyl 2-methyl butyrate or fema 3505, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 3-Methylbutyl 2-methylbutanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Methylbutyl 2-methylbutanoate is a sweet, apple, and blueberry tasting compound. Outside of the human body, 3-Methylbutyl 2-methylbutanoate has been detected, but not quantified in, several different foods, such as pomes, herbs and spices, spearmints, fruits, and alcoholic beverages. 3-Methylbutyl 2-methylbutanoate is found in Chrysanthemum indicum. This could make 3-methylbutyl 2-methylbutanoate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049573 (3-Methylbutyl 2-methylbutanoate)


  Mrv0541 05061311402D          

 12 11  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  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
 10  9  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 NP0049573 (3-Methylbutyl 2-methylbutanoate)

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3D SDF for NP0049573 (3-Methylbutyl 2-methylbutanoate)

  Mrv0541 05061311402D          

 12 11  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  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
 10  9  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>
NP0049573

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
VGIRHYHLQKDEPP-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.054206226716875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 2-methylbutanoate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.2215572429999995

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.068476659107611

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.63740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049573 (3-Methylbutyl 2-methylbutanoate)
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PDB for NP0049573 (3-Methylbutyl 2-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       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.852  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.517  -2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.851  -0.564   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    7    8                                                       
CONECT    7    6   12                                                       
CONECT    8    2    3    6                                                  
CONECT    9    4    5   10                                                  
CONECT   10    9   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 NP0049573 (3-Methylbutyl 2-methylbutanoate)
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SMILES for NP0049573 (3-Methylbutyl 2-methylbutanoate)
CCC(C)C(=O)OCCC(C)C
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INCHI for NP0049573 (3-Methylbutyl 2-methylbutanoate)
InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3
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Synonyms
ValueSource
3-Methylbutyl 2-methylbutanoic acidGenerator
3-Methylbutyl 2-methylbutyrateHMDB
3-Methylbutyl methylbutyrateHMDB
3-Methylbutyl-2-methyl-butyrateHMDB
Butanoic acid, 2-methyl-, 3-methylbutyl esterHMDB
FEMA 3505HMDB
Iso-amyl 2-methyl butyrateHMDB
Isoamyl 2-methylbutanoateHMDB
Isoamyl 2-methylbutyrateHMDB
Isoamyl alpha-methylbutyrateHMDB
Isopentyl 2-methylbutanoateHMDB
Isopentyl 2-methylbutyrateHMDB
Chemical FormulaC10H20O2
Average Mass172.2646 Da
Monoisotopic Mass172.14633 Da
IUPAC Name3-methylbutyl 2-methylbutanoate
Traditional Name3-methylbutyl 2-methylbutanoate
CAS Registry Number27625-35-0
SMILES
CCC(C)C(=O)OCCC(C)C
InChI Identifier
InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3
InChI KeyVGIRHYHLQKDEPP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chamaemelum nobileFooDB
Chrysanthemum indicumLOTUS 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
logP3.56ALOGPS
logP3.22ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.64 m³·mol⁻¹ChemAxon
Polarizability21.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040157  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019863  
KNApSAcK IDNot Available
Chemspider ID453868  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520326  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References