NP-MRD: Showing NP-Card for Butyl pentanoate (NP0084556)

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Record Information

Version

2.0

Created at

2022-04-29 05:15:43 UTC

Updated at

2022-04-29 05:15:43 UTC

NP-MRD ID

NP0084556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Butyl pentanoate

Description

Butyl pentanoate, also known as butyl valerate or fema 2217, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Butyl pentanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Butyl pentanoate is a sweet, apple, and fruity tasting compound. Outside of the human body, Butyl pentanoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, evergreen blackberries, fruits, and pomes. Butyl pentanoate is found in Artocarpus heterophyllus , Nepeta nepetella and Valeriana officinalis. This could make butyl pentanoate a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.3702    0.2610   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    0.2297    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -0.6423    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -0.0672    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -0.7738    0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -0.3752   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    0.6522   -1.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -1.1300   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -0.5071   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    0.8692   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044    0.8487    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    0.5920   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    0.9679   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532   -0.7317   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521   -0.2275    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    1.2619    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -1.6351    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.7782    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -0.0035   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    0.9853    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -2.1677   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -1.2275    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -1.1354   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -0.5810   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    1.5720   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    1.2816   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.0234    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    1.8266    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.6121    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol

Synonyms

Value	Source
Butyl pentanoic acid	Generator
Butyl valerate	HMDB
Butyl valerianate	HMDB
FEMA 2217	HMDB
N-Butyl pentanoate	HMDB
N-Butyl valerate	HMDB
Pentanoic acid, butyl ester	HMDB
Valeric acid, butyl ester	HMDB

Chemical Formula

C₉H₁₈O₂

Average Mass

158.2380 Da

Monoisotopic Mass

158.13068 Da

IUPAC Name

butyl pentanoate

Traditional Name

pentanoic acid, butyl ester

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CCCC

InChI Identifier

InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3

InChI Key

OKJADYKTJJGKDX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artocarpus heterophyllus	Plant	KNApSAcK
Nepeta nepetella	LOTUS Database	35616633
Valeriana officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.24	ALOGPS
logP	2.84	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	45.12 m³·mol⁻¹	ChemAxon
Polarizability	19.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040295

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020017

KNApSAcK ID

Not Available

Chemspider ID

55084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61137

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Butyl pentanoate (NP0084556)

MOL for NP0084556 (Butyl pentanoate)

3D MOL for NP0084556 (Butyl pentanoate)

3D SDF for NP0084556 (Butyl pentanoate)

3D-SDF for NP0084556 (Butyl pentanoate)

PDB for NP0084556 (Butyl pentanoate)

3D PDB for NP0084556 (Butyl pentanoate)

SMILES for NP0084556 (Butyl pentanoate)

INCHI for NP0084556 (Butyl pentanoate)

Structure for NP0084556 (Butyl pentanoate)

3D Structure for NP0084556 (Butyl pentanoate)