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Showing NP-Card for 2-pentyl butyrate (NP0190900)

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Record Information
Version2.0
Created at2022-09-04 07:39:18 UTC
Updated at2022-09-04 07:39:18 UTC
NP-MRD IDNP0190900
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-pentyl butyrate
Description1-Methylbutyl butanoate, also known as 2-pentyl butanoate or fema 3893, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 1-Methylbutyl butanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1-Methylbutyl butanoate is a sweet, apricot, and banana tasting compound. Outside of the human body, 1-Methylbutyl butanoate has been detected, but not quantified in, fruits. 2-pentyl butyrate is found in Musa paradisiaca. This could make 1-methylbutyl butanoate a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0190900 (2-pentyl butyrate)


  Mrv0541 05061310562D          

 11 10  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
   -0.2211   -2.2539    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
    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
    1.9224   -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
    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for NP0190900 (2-pentyl butyrate)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.7167   -0.7389   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.7656    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828    0.2422    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.1741    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.2899    2.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    0.5829    0.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404    0.4796    0.2044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7054    1.8118    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -0.5207   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -0.9146   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    0.1250   -0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    0.2779    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -1.5249    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -0.8478   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.4866   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -1.7699    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -0.1096    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    1.2361    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    0.0650    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749    2.0162   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    2.6455    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    2.0131    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.4588   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850   -0.1569   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -1.6835   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -1.4843    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.7221   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748    0.8066    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038   -0.4462   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  6  4  1  0
  4  5  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 10 25  1  0
 10 26  1  0
  9 23  1  0
  9 24  1  0
  7 19  1  1
  8 20  1  0
  8 21  1  0
  8 22  1  0
  3 17  1  0
  3 18  1  0
  2 15  1  0
  2 16  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
M  END
Download

3D SDF for NP0190900 (2-pentyl butyrate)


  Mrv0541 05061310562D          

 11 10  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
   -0.2211   -2.2539    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
    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
    1.9224   -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
    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(C)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3

> <INCHI_KEY>
DJOCFLQKCMWABC-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.062792657022356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentan-2-yl butanoate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.808126893

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04078082793126

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.9331

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentan-2-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0190900 (2-pentyl butyrate)

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PDB for NP0190900 (2-pentyl butyrate)
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      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    3    6   11                                                  
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0190900 (2-pentyl butyrate)
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SMILES for NP0190900 (2-pentyl butyrate)
CCCC(C)OC(=O)CCC
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INCHI for NP0190900 (2-pentyl butyrate)
InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3
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View in JSmol
Synonyms
ValueSource
1-Methylbutyl butanoic acidGenerator
1-Methylbutyl butyrateHMDB
2-Pentyl butanoateHMDB
2-Pentyl butyrateHMDB
Butanoic acid, 1-methylbutyl esterHMDB
Butanoic acid, 2-pentyl esterHMDB
Butyric acid, sec-pentyl esterHMDB
FEMA 3893HMDB
Sec-amyl butyrateHMDB
Chemical FormulaC9H18O2
Average Mass158.2380 Da
Monoisotopic Mass158.13068 Da
IUPAC Namepentan-2-yl butanoate
Traditional Namepentan-2-yl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(C)OC(=O)CCC
InChI Identifier
InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3
InChI KeyDJOCFLQKCMWABC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Musa paradisiacaLOTUS Database
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
logP3.41ALOGPS
logP2.81ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.93 m³·mol⁻¹ChemAxon
Polarizability19.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039219  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018751  
KNApSAcK IDNot Available
Chemspider ID39430  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43263  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]