1-(2-Methoxy-4-methylphenyl)-3-methyl-2-buten-1-one
Basic information
- CAS
199464-96-5- Standard SMILES
COc1cc(C)ccc1C(=O)C=C(C)C- InChIKey
LPEXXUFLGSXMCJ-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Names & identifiers
- Preferred name
- 1-(2-Methoxy-4-methylphenyl)-3-methyl-2-buten-1-one
- IUPAC
- 1-(2-methoxy-4-methylphenyl)-3-methylbut-2-en-1-one
- English name
- 1-(2-Methoxy-4-methylphenyl)-3-methyl-2-buten-1-one
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
SCHEMBL139786671-(2-METHOXY-4-METHYLPHENYL)-3-METHYL-2-BUTEN-1-ONEAKOS0243399092-Buten-1-one, 1-(2-methoxy-4-methylphenyl)-3-methyl-
Database identifiers
- CAS
199464-96-5- PubChem CID
- 3608233
- EC Number
- 118-600-7
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 251
Physicochemical properties
- Boiling point
- 328.3 · 328.3±42.0 °C(Predicted)
- Density
- 1 · 1.000±0.06 g/cm3(Predicted)
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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