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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:17:30 UTC

Update Date

2023-02-21 17:25:19 UTC

HMDB ID

HMDB0036237

Secondary Accession Numbers

HMDB36237

Metabolite Identification

Common Name

Methyl (±)-2-methylpentanoate

Description

Methyl (±)-2-methylpentanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Methyl (±)-2-methylpentanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl (±)-2-methylpentanoic acid	Generator
2-Methylpentanoic acid methyl ester	HMDB
2-Methylvaleric acid, methyl ester	HMDB
FEMA 3707	HMDB
Methyl 2-methylpentanoate	HMDB
Pentanoic acid, 2-methyl-, methyl ester	HMDB
Valeric acid, 2-methyl-, methyl ester	HMDB
Methyl 2-methylpentanoic acid	Generator

Chemical Formula

C₇H₁₄O₂

Average Molecular Weight

130.1849

Monoisotopic Molecular Weight

130.099379692

IUPAC Name

methyl 2-methylpentanoate

Traditional Name

methyl 2-methylpentanoate

CAS Registry Number

2177-77-7

SMILES

CCCC(C)C(=O)OC

InChI Identifier

InChI=1S/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3

InChI Key

ZTULNMNIVVMLIU-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
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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036237)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036237)

Source

Endogenous

Endogenous (HMDB: HMDB0036237)

Animal

Animal (HMDB: HMDB0036237)

Exogenous

Food

Food (HMDB: HMDB0036237)

Exogenous (HMDB: HMDB0036237)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036237)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036237)

Lipid metabolism pathway (HMDB: HMDB0036237)

Cellular process

Cell signaling (HMDB: HMDB0036237)

Biochemical process

Lipid transport (HMDB: HMDB0036237)

Role

Biological role

Energy source (HMDB: HMDB0036237)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036237)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036237)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	45.00 °C. @ 0.20 mm Hg	The Good Scents Company Information System
Water Solubility	1070 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.158 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.33 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.06	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-7.1	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	35.82 m³·mol⁻¹	ChemAxon
Polarizability	15.05 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.479	31661259
DarkChem	[M-H]-	125.322	31661259
DeepCCS	[M+H]+	127.609	30932474
DeepCCS	[M-H]-	124.379	30932474
DeepCCS	[M-2H]-	160.792	30932474
DeepCCS	[M+Na]+	136.304	30932474
AllCCS	[M+H]+	132.3	32859911
AllCCS	[M+H-H2O]+	128.1	32859911
AllCCS	[M+NH4]+	136.1	32859911
AllCCS	[M+Na]+	137.2	32859911
AllCCS	[M-H]-	132.8	32859911
AllCCS	[M+Na-2H]-	135.6	32859911
AllCCS	[M+HCOO]-	138.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (??)-2-methylpentanoate	CCCC(C)C(=O)OC	1124.1	Standard polar	33892256
Methyl (??)-2-methylpentanoate	CCCC(C)C(=O)OC	852.4	Standard non polar	33892256
Methyl (??)-2-methylpentanoate	CCCC(C)C(=O)OC	887.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methyl (±)-2-methylpentanoate EI-B (Non-derivatized)	splash10-000i-9000000000-fc93ef340b39354866d1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyl (±)-2-methylpentanoate EI-B (Non-derivatized)	splash10-000i-9000000000-fc93ef340b39354866d1	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (±)-2-methylpentanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bc-9100000000-71db08728305b79cc1cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (±)-2-methylpentanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 10V, Positive-QTOF	splash10-001i-3900000000-d58fc7052cb79d9c42ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 20V, Positive-QTOF	splash10-008d-9400000000-c777459e223bd0131340	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 40V, Positive-QTOF	splash10-006x-9000000000-73ee63165d4b6d946337	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 10V, Negative-QTOF	splash10-004i-1900000000-c98812b25cfcd2e0eabc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 20V, Negative-QTOF	splash10-004i-5900000000-7896fdcaec88359b393d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 40V, Negative-QTOF	splash10-0a4i-9000000000-fc596a4e23d55ee35261	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 10V, Negative-QTOF	splash10-004j-5900000000-9e654a3780a63a654d27	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 20V, Negative-QTOF	splash10-004i-8900000000-4ce2747f35bf04e1835f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 40V, Negative-QTOF	splash10-0a4i-9000000000-74fff003f0ff63a1c6b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 10V, Positive-QTOF	splash10-00dl-9000000000-a72dee51504c5c80026b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 20V, Positive-QTOF	splash10-0006-9000000000-b5f46091891aaddc178b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (±)-2-methylpentanoate 40V, Positive-QTOF	splash10-0006-9000000000-70d9b6bf74bdaa7db306	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015095

KNApSAcK ID

Not Available

Chemspider ID

453486

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

519890

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1037541

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Methyl (±)-2-methylpentanoate (HMDB0036237)

MOL for HMDB0036237 (Methyl (±)-2-methylpentanoate)

3D MOL for HMDB0036237 (Methyl (±)-2-methylpentanoate)

3D SDF for HMDB0036237 (Methyl (±)-2-methylpentanoate)

3D-SDF for HMDB0036237 (Methyl (±)-2-methylpentanoate)

PDB for HMDB0036237 (Methyl (±)-2-methylpentanoate)

3D PDB for HMDB0036237 (Methyl (±)-2-methylpentanoate)

SMILES for HMDB0036237 (Methyl (±)-2-methylpentanoate)

INCHI for HMDB0036237 (Methyl (±)-2-methylpentanoate)

Structure for HMDB0036237 (Methyl (±)-2-methylpentanoate)

3D Structure for HMDB0036237 (Methyl (±)-2-methylpentanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra