4-(3,4-Dimethoxyphenyl)but-3-en-2-one
Basic information
- CAS
15001-27-1- Standard SMILES
COc1ccc(C=CC(C)=O)cc1OC- InChIKey
XUYBNDHXZMIALN-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.09429431
Names & identifiers
- Preferred name
- 4-(3,4-Dimethoxyphenyl)but-3-en-2-one
- IUPAC
- 4-(3,4-dimethoxyphenyl)but-3-en-2-one
- English name
- 3,4-Dimethoxybenzylideneacetone
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
4-(3,4-dimethoxyphenyl)but-3-en-2-oneVeratral-acetoneMFCD00014993NSC 217305EINECS 239-095-0NCIOpen2_006305SCHEMBL4937166XUYBNDHXZMIALN-UHFFFAOYSA-NDTXSID501286656AKOS030228828NS00052547F574512
Show more names
LABOTEST-BB LT004543163,4-Dimethoxybenzylideneacetone3,4-DIMETHOXYBENZYLIDENEACETONE, 98+%4-(3,4-Dimethoxy)phenyl-3-buten-2-one3-(3,4-Dimethoxyphenyl)-3-buten-2-one1-(3,4-Dimethoxyphenyl)-1-butene-3-one3-Buten-2-one, 4-(3,4-dimethoxyphenyl)-(Z)-4-(3,4-dimethoxyphenyl)but-3-en-2-one(E)-4-(3,4-DIMETHOXYPHENYL)BUT-3-EN-2-ONE
Database identifiers
- CAS
15001-27-1- PubChem CID
- 84748
- DTXSID
DTXSID501286656
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 85 · 85-87°C
- Boiling point
- 347.5 · 347.5±27.0 °C(Predicted)
- Density
- 1.073 · 1.073±0.06 g/cm3(Predicted)
- BRN
- 1967327 · 1967327
- FDA UNII
- 8 CR6TVM · DBT8CR6TVM
- Safety Statements
- 22 · 22-24/25
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- safety_code
- 22-24/25
Related reactions
5 records
Compound notes
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