Showing Compound 2-Methylbut-2-en-1-al (FDB006137)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:00 UTC

Update date

2019-11-26 03:00:58 UTC

Primary ID

FDB006137

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylbut-2-en-1-al

Description

2-methylbut-2-en-1-al, also known as (E)-2-methyl-2-butenal, is a member of the class of compounds known as enals. Enals are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 2-methylbut-2-en-1-al is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-methylbut-2-en-1-al can be found in apple, garden onion, and peppermint, which makes 2-methylbut-2-en-1-al a potential biomarker for the consumption of these food products.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E)-2-Methyl-2-butenal	HMDB
(e)-2-Methyl-2-butenal	MeSH
(E)-2-Methyl-2-butenal	HMDB
(E)-2-Methylbut-2-en-1-al	HMDB
2,3-Dimethylacrolein	HMDB
2-Methyl-2-buten-1-al	HMDB
2-Methyl-2-butenal	MeSH
2-Methylbut-2-enal	MeSH
2-Methylcrotonaldehyde	HMDB
alpha,beta-Dimethylacrolein	HMDB

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	40.6 g/L	ALOGPS
logP	0.93	ALOGPS
logP	1.16	ChemAxon
logS	-0.32	ALOGPS
pKa (Strongest Basic)	-4	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	1	ChemAxon
Refractivity	26.4 m³·mol⁻¹	ChemAxon
Polarizability	9.47 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

Chemical Formula

C5H8O

IUPAC name

(2E)-2-methylbut-2-enal

InChI Identifier

InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+

InChI Key

ACWQBUSCFPJUPN-HWKANZROSA-N

Isomeric SMILES

[H]\C(C)=C(\C)C=O

Average Molecular Weight

84.1164

Monoisotopic Molecular Weight

84.057514878

Classification

Description

Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enals

Alternative Parents

Substituents

Enal
Organic oxide
Hydrocarbon derivative
Short-chain aldehyde
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-057i-9000000000-96f6921ba6ae1e60ba3b	2015-03-01	View Spectrum
Predicted GC-MS	2-Methylbut-2-en-1-al, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05q9-9000000000-1345f70b828cd1986d64	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-48a52461a750e1e8c5b4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-0ee67367a5b13b94147d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9000000000-7aa169d6ccaac2534ba4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-43a5aeb5c816ea2ed9c9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-b50ac6ec6e73789968da	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-1000-9000000000-4a8cb78eee954e4bea3b	2016-08-03	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.54 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

2-METHYL-BUT-2-EN-1-AL

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound 2-Methylbut-2-en-1-al (FDB006137)

Structure for FDB006137 (2-Methylbut-2-en-1-al)