Basic information
- CAS
1118-59-8- Standard SMILES
C=C(C)CC=O- InChIKey
VEEFADFWCHSFIU-UHFFFAOYSA-N- Molecular formula
- C5H8O
- Average molar mass
- 84.12 g/mol
- Monoisotopic mass
- 84.05751487
Names & identifiers
- Preferred name
- 3-Methyl-3-butenal
- IUPAC
- 3-methylbut-3-enal
Names & synonyms
3-METHYL-3-BUTENAL1118-59-8DTXSID40469556RefChem:280850DTXCID90420374631-205-93-methylbut-3-enal3-Butenal, 3-methyl-3-methyl-3-buten-1-al3-methyl-but-3-en-1-alSCHEMBL262786SCHEMBL262787
Show more names
3-Methyl-3-butenalDiscontinuedSCHEMBL8565456SCHEMBL9110174VEEFADFWCHSFIU-UHFFFAOYSA-NMFCD00192277AKOS017729208SY460778EN300-1859203
Database identifiers
- CAS
1118-59-8- PubChem CID
- 11622328
- DTXSID
DTXSID40469556- EC Number
- 631-205-9
- Nikkaji
- J928.665I
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 64.3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
5 records
Compound notes
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