Cannabis Compound Database: Showing Compound Card for Methyl valerate (CDB000642)

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Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References Show 2 proteins XML

Record Information

Version

1.0

Created at

2020-03-19 00:48:18 UTC

Updated at

2020-12-07 19:07:36 UTC

CannabisDB ID

CDB000642

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Methyl valerate

Description

Methyl valerate also known as methyl pentanoate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Fatty acid methyl esters are used to produce detergents and biodiesel. In fact, most of the molecules in biodiesel are fatty acid methyl esters, usually obtained from vegetable oils by transesterification. Methyl valerate is a very hydrophobic molecule, practically insoluble in water. In a very pure form (greater than 99.5%) it is used as a plasticizer in the manufacture of plastics. Methyl pentanoate is commonly used in fragrances, beauty care, soap, and laundry detergents. Methyl pentanoate is also used as a flavouring agent. It is a sweet, apple, and fruity tasting compound. Methyl pentanoate has been detected, but not quantified, in several different foods, such as tea, herbs and spices, asian pears, alcoholic beverages, and coffee and coffee products. Methyl pentanoate has also been reported to be a volatile component in cannabis samples (PMID: 26657499 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl pentanoic acid	Generator
FEMA 2752	HMDB
Methyl ester OF pentanoic acid	HMDB
Methyl N-valerate	HMDB
Methyl valerate	HMDB
Methyl valerianate	HMDB
N-Valeric acid methyl ester	HMDB
Pentanoic acid, methyl ester	HMDB
Valeric acid methyl ester	HMDB
Valeric acid, methyl ester	HMDB

Chemical Formula

C₆H₁₂O₂

Average Molecular Weight

116.16

Monoisotopic Molecular Weight

116.0837

IUPAC Name

methyl pentanoate

Traditional Name

methyl valerate

CAS Registry Number

624-24-8

SMILES

CCCCC(=O)OC

InChI Identifier

InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3

InChI Key

HNBDRPTVWVGKBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl 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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Coffea

Biological location:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Role

Biological role:

Industrial application:

Personal care products:

Perfuming agent

Food and nutrition:

Flavoring agent

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	<25 °C	Wikipedia
Boiling Point	126 °C	Wikipedia
Water Solubility	5.06 mg/mL at 25 °C	Not Available
logP	1.96	Not Available

Predicted Properties

Property	Value	Source
logP	1.75	ALOGPS
logP	1.51	ChemAxon
logS	-1.2	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	4	ChemAxon
Refractivity	31.24 m³·mol⁻¹	ChemAxon
Polarizability	13.34 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

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-05g3-9000000000-3d3adbe1cca028b650fe	Spectrum
GC-MS	Methyl valerate, non-derivatized, GC-MS Spectrum	splash10-05g3-9000000000-6fe0175afcb595d513f3	Spectrum
GC-MS	Methyl valerate, non-derivatized, GC-MS Spectrum	splash10-05ic-9000000000-ea14ad55305a1e4329ac	Spectrum
GC-MS	Methyl valerate, non-derivatized, GC-MS Spectrum	splash10-00fr-9000000000-d6018f997a3de662f274	Spectrum
GC-MS	Methyl valerate, non-derivatized, GC-MS Spectrum	splash10-05g3-9000000000-6fe0175afcb595d513f3	Spectrum
GC-MS	Methyl valerate, non-derivatized, GC-MS Spectrum	splash10-05ic-9000000000-ea14ad55305a1e4329ac	Spectrum
GC-MS	Methyl valerate, non-derivatized, GC-MS Spectrum	splash10-00fr-9000000000-d6018f997a3de662f274	Spectrum
Predicted GC-MS	Methyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056r-9100000000-8a8b8d0c8e5cb744f5e7	Spectrum
Predicted GC-MS	Methyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Methyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-9500000000-3585c156b5515ed0618b	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014u-9200000000-ff33dee65764531f32ff	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2e80305ad0188aecdf51	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-5900000000-f2c8e6dfb2d3ccaf95bd	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-9500000000-ffc8d38d77403813e356	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-3d2b8f2f0bb25659d022	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-57d639114f646b9b4356	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-0e1dc062d088749b7305	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0673-9200000000-9b31c17ac2c8afc8b858	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-4199311cd2329183f687	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-70dc69e295103d7cec27	Spectrum

NMR

Type	Description	View
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum
1D NMR	1H NMR Spectrum	Spectrum
1D NMR	13C NMR Spectrum	Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Protein Name	Gene Name	Locus	Uniprot ID	Details
Taste receptor type 1 member 3	TAS1R3	1p36.33	Q7RTX0	details
Taste receptor type 1 member 2	TAS1R2	1p36.13	Q8TE23	details

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0031207

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003229

KNApSAcK ID

C00053483

Chemspider ID

11706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methyl pentanoate

METLIN ID

Not Available

PubChem Compound

12206

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]

Showing Compound Card for Methyl valerate (CDB000642)

Structure for CDB000642 (Methyl valerate)