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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 17:36:10 UTC

Update Date

2023-02-21 17:19:32 UTC

HMDB ID

HMDB0030332

Secondary Accession Numbers

HMDB30332

Metabolite Identification

Common Name

2-Methyl-4-pentenal

Description

2-Methyl-4-pentenal belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. Based on a literature review very few articles have been published on 2-Methyl-4-pentenal.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₁₀O

Average Molecular Weight

98.143

Monoisotopic Molecular Weight

98.073164942

IUPAC Name

2-methylpent-4-enal

Traditional Name

2-methylpent-4-enal

CAS Registry Number

5187-71-3

SMILES

CC(CC=C)C=O

InChI Identifier

InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3

InChI Key

RCQKLWAPRHHRNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxides

Sub Class

Not Available

Direct Parent

Organic oxides

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030332)
Cytoplasm (HMDB: HMDB0030332)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030332)

Source

Endogenous

Endogenous (HMDB: HMDB0030332)

Plant

Plant (HMDB: HMDB0030332)
Fabaceae (HMDB: HMDB0030332)

Exogenous

Food

Food (HMDB: HMDB0030332)

Pulse

Pulses (FooDB: FOOD00867)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030332)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	115.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	5208 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.467 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.34 g/L	ALOGPS
logP	1.21	ALOGPS
logP	1.45	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	30.17 m³·mol⁻¹	ChemAxon
Polarizability	11.24 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]+	120.836	31661259
DarkChem	[M-H]-	116.584	31661259
DeepCCS	[M+H]+	124.231	30932474
DeepCCS	[M-H]-	122.283	30932474
DeepCCS	[M-2H]-	158.082	30932474
DeepCCS	[M+Na]+	132.62	30932474
AllCCS	[M+H]+	124.4	32859911
AllCCS	[M+H-H2O]+	120.0	32859911
AllCCS	[M+NH4]+	128.5	32859911
AllCCS	[M+Na]+	129.7	32859911
AllCCS	[M-H]-	126.5	32859911
AllCCS	[M+Na-2H]-	130.4	32859911
AllCCS	[M+HCOO]-	134.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-4-pentenal	CC(CC=C)C=O	1108.6	Standard polar	33892256
2-Methyl-4-pentenal	CC(CC=C)C=O	734.8	Standard non polar	33892256
2-Methyl-4-pentenal	CC(CC=C)C=O	724.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-4-pentenal,1TMS,isomer #1	C=CCC(C)=CO[Si](C)(C)C	959.3	Semi standard non polar	33892256
2-Methyl-4-pentenal,1TMS,isomer #1	C=CCC(C)=CO[Si](C)(C)C	912.4	Standard non polar	33892256
2-Methyl-4-pentenal,1TBDMS,isomer #1	C=CCC(C)=CO[Si](C)(C)C(C)(C)C	1187.2	Semi standard non polar	33892256
2-Methyl-4-pentenal,1TBDMS,isomer #1	C=CCC(C)=CO[Si](C)(C)C(C)(C)C	1141.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-4-pentenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9000000000-05cdcbab301db61a9157	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-4-pentenal 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 - 2-Methyl-4-pentenal 10V, Positive-QTOF	splash10-0002-9000000000-c3bda14ed28b209f1aac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 20V, Positive-QTOF	splash10-000t-9000000000-4ece217d09d59d56fd48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 40V, Positive-QTOF	splash10-05mo-9000000000-4fa299f19bc4a4001153	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 10V, Negative-QTOF	splash10-0002-9000000000-a1d5c9360f136d91cccd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 20V, Negative-QTOF	splash10-0002-9000000000-3d4ab6ec5fa64f6e4288	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 40V, Negative-QTOF	splash10-0a4l-9000000000-1b03f27124d36ca4d07c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 10V, Positive-QTOF	splash10-00l6-9000000000-d4e2e353af8111195dae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 20V, Positive-QTOF	splash10-0006-9000000000-ca15925b4d0b72c99e33	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 40V, Positive-QTOF	splash10-014l-9000000000-5a0bdc532facc9aeda0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 10V, Negative-QTOF	splash10-0002-9000000000-67b7f625b215a9b8a35a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 20V, Negative-QTOF	splash10-014j-9000000000-3d957251aec81a83eba5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-pentenal 40V, Negative-QTOF	splash10-066u-9000000000-3a7892ca225cdb5f08af	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB002175

KNApSAcK ID

Not Available

Chemspider ID

454770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521355

PDB ID

Not Available

ChEBI ID

173330

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1127461

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Methyl-4-pentenal (HMDB0030332)

MOL for HMDB0030332 (2-Methyl-4-pentenal)

3D MOL for HMDB0030332 (2-Methyl-4-pentenal)

3D SDF for HMDB0030332 (2-Methyl-4-pentenal)

3D-SDF for HMDB0030332 (2-Methyl-4-pentenal)

PDB for HMDB0030332 (2-Methyl-4-pentenal)

3D PDB for HMDB0030332 (2-Methyl-4-pentenal)

SMILES for HMDB0030332 (2-Methyl-4-pentenal)

INCHI for HMDB0030332 (2-Methyl-4-pentenal)

Structure for HMDB0030332 (2-Methyl-4-pentenal)

3D Structure for HMDB0030332 (2-Methyl-4-pentenal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra