Bovine Metabolome Database: Showing metabocard for Pentyl butanoate (BMDB0062282)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:25:34 UTC

Update Date

2020-04-22 15:51:53 UTC

BMDB ID

BMDB0062282

Secondary Accession Numbers

BMDB62282

Metabolite Identification

Common Name

Pentyl butanoate

Description

Pentyl butanoate, also known as amyl butyrate or amyl butyric acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Pentyl butanoate exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Amyl butanoate	ChEBI
Amyl butyrate	ChEBI
N-Amyl butyrate	ChEBI
Amyl butanoic acid	Generator
Amyl butyric acid	Generator
N-Amyl butyric acid	Generator
Pentyl butanoic acid	Generator
1-Pentyl butyrate	HMDB
Butanoic acid, pentyl ester	HMDB
Butyric acid, pentyl ester	HMDB
FEMA 2059	HMDB
N-Amyl butyrate, 8ci	HMDB
N-Amyl N-butyrate	HMDB
N-Pentyl butanoate	HMDB
N-Pentyl butyrate	HMDB
N-Pentyl N-butyrate	HMDB
Pentyl butanoate, 9ci	HMDB
Pentyl butyrate	HMDB

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

pentyl butanoate

Traditional Name

pentyl butyrate

CAS Registry Number

540-18-1

SMILES

CCCCCOC(=O)CCC

InChI Identifier

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

InChI Key

CFNJLPHOBMVMNS-UHFFFAOYSA-N

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

butyrate ester (CHEBI:87684 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Cytoplasm
Membrane

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-73.2 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.06 mg/mL at 20 °C	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.32	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	19.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9000000000-6fa919338a6659829346	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9000000000-9983d3bae455366d38f6	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9000000000-937c8363d4b8c7c59575	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dl-9000000000-6fa919338a6659829346	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9000000000-9983d3bae455366d38f6	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9000000000-937c8363d4b8c7c59575	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9000000000-f03a71b8badf2de6ff09	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-7900000000-a07a966ce3fe708e9b0e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-5b2cf24f2417113b34ac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-3e82e7f1166f8ec2d0d8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-9700000000-6350c49e277c764cff2a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9100000000-49191276c743fb72a2cf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-9000000000-83de45fae189d8de11f8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-9400000000-4d66693cdb740c75bcd4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-f86bd3c639c9880fad5c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-90c7f8891927530e440a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9000000000-648980b8cf460d26a8cf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9000000000-4f6a68f6c4fc10f4466f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ef8c0ff132ee32d62a59	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Cytoplasm
Membrane

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 29565828	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0034162

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012448

KNApSAcK ID

Not Available

Chemspider ID

10428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pentyl butyrate

METLIN ID

Not Available

PubChem Compound

10890

PDB ID

Not Available

ChEBI ID

87684

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]

Showing metabocard for Pentyl butanoate (BMDB0062282)

Structure for BMDB0062282 (Pentyl butanoate)