But-2-enal

HCID 20138CAS 4170-30-3
Substructure searchFind similar structures

Basic information

Standard SMILES
CC=CC=O
InChIKey
MLUCVPSAIODCQM-UHFFFAOYSA-N
Molecular formula
C4H6O
Average molar mass
70.09 g/mol
Monoisotopic mass
70.04186481

Overview

(2EZ)-crotonaldehyde has been reported in Patrinia villosa with data available.

Names & identifiers

Preferred name
But-2-enal
IUPAC
but-2-enal

Names & synonyms

but-2-enalRefChem:1080220ButenalCrotonaldehyde (Contains ~0.1% BHT stabilizer)(Mixture of cis/trans isomers).beta.-Methylacrolein2-buten-1-one(2EZ)-crotonaldehydeSCHEMBL38450SCHEMBL162543SCHEMBL2400939SCHEMBL2802701SCHEMBL5839895
Show more names
CHEMBL3561468SCHEMBL11225409SCHEMBL16286942SCHEMBL27646759SCHEMBL27667382AKOS030228150Isavuconazole Impurity 33(Crotonaldehyde)DB-041741

Database identifiers

CAS
4170-30-3
PubChem CID
20138
DTXSID
DTXSID8024864
ChEMBL
CHEMBL3561468

Properties

Computed structural properties

XLogP
0.5
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
5

Experimental & physicochemical properties

SpringerMaterials PropertiesCoriolis coupling
Endocrine DisruptorsPotential endocrine disrupting compound

Safety & regulation

GHS classification

GHS Classification · 3 items

Danger

H301: Toxic if swallowed [Danger Acute toxicity, oral]

P203, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Hazard information

Hazard Classes and CategoriesAcute toxicity (Oral) - Category 3

Related reactions

22 records
New reaction record

Linked notes

Loading…