3-Buten-2-one, 4-(4-hydroxyphenyl)-
Basic information
- CAS
3160-35-8- Standard SMILES
CC(=O)C=Cc1ccc(O)cc1- InChIKey
OCNIKEFATSKIBE-UHFFFAOYSA-N- Molecular formula
- C10H10O2
- Average molar mass
- 162.18 g/mol
- Monoisotopic mass
- 162.06807956
Overview
p-hydroxyphenylbut-3-ene-2-one has been reported in Phlomis bovei and Scutellaria barbata with data available.
Names & identifiers
- Preferred name
- 3-Buten-2-one, 4-(4-hydroxyphenyl)-
- IUPAC
- 4-(4-hydroxyphenyl)but-3-en-2-one
- English name
- 4-Hydroxybenzylideneacetone
- Molecular formula
- C10H10O2
- Molecular weight
- 162.19
Names & synonyms
3-Buten-2-one, 4-(4-hydroxyphenyl)-DTXSID2062878RefChem:499461DTXCID90383933-Buten-2-one,4-(4-hydroxyphenyl)-, (3E)-4-HYDROXYBENZILIDENE ACETONE4-hydroxy-benzalacetone4-HydroxybenzilideneacetoneSCHEMBL1226005OCNIKEFATSKIBE-UHFFFAOYSA-NAKOS0172698264-(4-hydroxy-phenyl)-but-3-en-2-one
Show more names
4-HYDROXYBENZALACETONE(E)-4-(4-hydroxyphenyl)but-3-en-2-oneAids017763Aids-017763p-Hydroxybenzalacetonep-Hydoroxybenzalacetone4-HYDROXYCINNAMOYLMETHANE4-Hydrobenzylideneacetone4-Hydroxybenzylidenacetone
DB-048075H1564NS00029150ST50409297F868756
Database identifiers
- CAS
3160-35-8- PubChem CID
- 95648
- DTXSID
DTXSID2062878
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 176
Physicochemical properties
- Melting point
- 108 · 108-111°C
- Boiling point
- 318.1 · 318.1±17.0 °C(Predicted)
- Density
- 1.138 · 1.138±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Optimally soluble in aqueous solvents.
- form
- Solid
- pka
- 9.88 · 9.88±0.26(Predicted)
- color
- Yellow
- BRN
- 2412544 · 2412544
- CAS DataBase Reference
- 3160 · 3160-35-8(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · 1-(4-Hydroxybenzylidene)acetone(3160-35-8)
- EPA Substance Registry System
- 3 · 3-Buten-2-one, 4-(4-hydroxyphenyl)- (3160-35-8)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 3-Buten-2-one, 4-(4-hydroxyphenyl)-
Safety data
- tsca
- TSCA listed
- hs_code
- 2914.50.3000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-37
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Buten-2-one, 4-(4-hydroxyphenyl)-: ACTIVE
Applications
Uses4-Hydroxybenzylideneacetone is used in the synthesis of 4-(4-hydroxy-phenyl)-butan-2-one. This reaction needs the reagents of cyclohexane and AlCl3, and the solvent of CH2Cl2.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: An enone in which a 4-hydroxyphenyl group is attached to the beta-carbon atom of but-3-en-2-one.
Related reactions
8 records
Compound notes
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