Basic information
- CAS
125109-84-4- Standard SMILES
C=C(C)c1cccc(C(C)CC=O)c1- InChIKey
YYANKIXCOSAFMF-UHFFFAOYSA-N- Molecular formula
- C13H16O
- Average molar mass
- 188.26 g/mol
- Monoisotopic mass
- 188.12011513
Names & identifiers
- Preferred name
- Benzenepropanal, beta-methyl-3-(1-methylethenyl)-
- IUPAC
- 3-(3-prop-1-en-2-ylphenyl)butanal
Names & synonyms
Butanal, 3-(3-(1-methylethenyl)phenyl)-125109-84-4Benzenepropanal, beta-methyl-3-(1-methylethenyl)-Benzenepropanal, .beta.-methyl-3-(1-methylethenyl)-DTXSID50888911RefChem:563567DTXCID601028182801-672-53-[3-(PROP-1-EN-2-YL)PHENYL]BUTANALSCHEMBL95799623-(3-propen-2-ylphenyl)butanalNS00001445
Database identifiers
- CAS
125109-84-4- PubChem CID
- 86208
- DTXSID
DTXSID50888911- EC Number
- 801-672-5
- Nikkaji
- J1.563.104J
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 207
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
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAquatic Chronic 2 (100%)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenepropanal, .beta.-methyl-3-(1-methylethenyl)-: ACTIVE
Related reactions
4 records
Compound notes
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