ContaminantDB: Isobutyraldehyde

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:33:17 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM004044

Identification

Common Name

Isobutyraldehyde

Class

Small Molecule

Description

A member of the class of propanals that is propanal substituted by a methyl group at position 2.

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-Methylpropionaldehyde	ChEBI
alpha-Methylpropionaldehyde	ChEBI
Isobutanal	ChEBI
Isobutylaldehyde	ChEBI
Isobutyric aldehyde	ChEBI
a-Methylpropionaldehyde	Generator
Α-methylpropionaldehyde	Generator
2-Methyl-1-propanal	HMDB
2-METHYL-propanal	HMDB
2-Methyl-propionaldehyde	HMDB
alpha -Methylpropionaldehyde	HMDB
Butyric iso aldehyde	HMDB
FEMA 2220	HMDB
iso-Butyraldehyde	HMDB
iso-C3H7CHO	HMDB
Isobutaldehyde	HMDB
Isobutyl aldehy de	HMDB
Isobutyl aldehyde	HMDB
Isobutyral	HMDB
Isobutyraldehyd	HMDB
Isobutyraldehyde	HMDB
Isobutyryl aldehyde	HMDB
Isopropyl aldehyde	HMDB
Isopropyl formaldehyde	HMDB
Isopropylaldehyde	HMDB
Isopropylformaldehyde	HMDB
Methyl propanal	HMDB
Methylpropanal	HMDB
so-Butyl aldehyde	HMDB
Valine aldehyde	HMDB
2-Methylpropanal	ChEBI

Chemical Formula

C₄H₈O

Average Molecular Mass

72.106 g/mol

Monoisotopic Mass

72.058 g/mol

CAS Registry Number

78-84-2

IUPAC Name

2-methylpropanal

Traditional Name

isobutyraldehyde

SMILES

CC(C)C=O

InChI Identifier

InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

InChI Key

AMIMRNSIRUDHCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Short-chain aldehydes

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Short-chain aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

propanals (CHEBI:48943 )
an <i>n</i>-alkanal (CPD-7000 )

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	53.7 g/L	ALOGPS
logP	0.6	ALOGPS
logP	0.86	ChemAxon
logS	-0.13	ALOGPS
pKa (Strongest Acidic)	17.85	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	1	ChemAxon
Refractivity	20.92 m³·mol⁻¹	ChemAxon
Polarizability	8.24 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)	splash10-002f-9000000000-987cd15323d99af9f551	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-1fed4d315b146112b21e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002f-9000000000-987cd15323d99af9f551	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-1fed4d315b146112b21e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-dc3ff3769744ad1ee9d0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-00di-9000000000-58d96802e35b00bb3438	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-935757dca5822bf99c59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-70f55b8222bfdf58adb0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-def551c4e49daf8d790b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-db936d35c1e102f7ca97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-342576c8a51a5b054f42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-63d5fc7a9f901fbe55c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-a74f47a36c87271fae62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1473b269db466f1a2bf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-77e5dcf17bd83eca2c67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-53cc0c445db79b43e5ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-e6db48dafcc5dffdf942	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-cb6baf74480a5a4ab1ed	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum