ContaminantDB: 3-METHYL-2-BUTENAL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:14:48 UTC

Update Date

2016-11-09 01:09:45 UTC

Accession Number

CHEM006522

Identification

Common Name

3-METHYL-2-BUTENAL

Class

Small Molecule

Description

An enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,3-Dimethyl-acrylaldehyde	ChEBI
3,3-Dimethylacrolein	ChEBI
3-Methylcrotonaldehyde	ChEBI
beta,beta-Dimethylacrolein	ChEBI
beta-Methylcrotonaldehyde	ChEBI
Prenal	ChEBI
Senecialdehyde	ChEBI
Senecioaldehyde	ChEBI
b,b-Dimethylacrolein	Generator
Β,β-dimethylacrolein	Generator
b-Methylcrotonaldehyde	Generator
Β-methylcrotonaldehyde	Generator
3-Methylbut-2-enal	HMDB
beta,beta-Dimethylacrylic aldehyde	HMDB
2-Methyl-2-buten-4-al	HMDB
3,3-Dimethylacrylaldehyde	HMDB
3-Methyl-2-buten-1-al	HMDB
3-Methyl-2-butenal	HMDB
3-Methyl-2-butenaldehyde	HMDB
β,β-Dimethylacrylic aldehyde	HMDB

Chemical Formula

C₅H₈O

Average Molecular Mass

84.116 g/mol

Monoisotopic Mass

84.058 g/mol

CAS Registry Number

107-86-8

IUPAC Name

3-methylbut-2-enal

Traditional Name

prenal

SMILES

CC(C)=CC=O

InChI Identifier

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

InChI Key

SEPQTYODOKLVSB-UHFFFAOYSA-N

Chemical Taxonomy

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

enal (CHEBI:15825 )
a small molecule (PRENAL )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	63.6 g/L	ALOGPS
logP	0.97	ALOGPS
logP	1	ChemAxon
logS	-0.12	ALOGPS
pKa (Strongest Basic)	-3.9	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	26.32 m³·mol⁻¹	ChemAxon
Polarizability	9.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a5c-9000000000-1ec92de58f3b78822176	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a5c-9000000000-1ec92de58f3b78822176	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053u-9000000000-5092b9dfda47020345ed	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-de8a6eec89362bfff45a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-9000000000-0865f5d08c1ce95bdd58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9000000000-32ba84192db5d33a736c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-392e24493caefed8d41d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-2568b7ba82ce5430fe4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-1cc850ae9a5dbeac5dc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-bb5ff4f4247f9b92d7b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-c6adf8b427f15f31188a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-44aeba383c0994cb6326	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-6b3dd865845396e5b217	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-9b4ce98aee0a57ea1914	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-003r-9000000000-259c3199037e112aa7ef	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum