3-Buten-2-one, 4-(4-hydroxyphenyl)-

HCID 95648CAS 3160-35-8

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Basic information

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

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-(4-Hydroxyphenyl)-3-buten-2-one4-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 Å²
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
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37
TSCA: TSCA listed
HS Code: 2914.5 · 2914.50.3000

Safety & regulation

Hazard information

Regulatory InformationChemical: 3-Buten-2-one, 4-(4-hydroxyphenyl)-

Regulatory 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.