CAS 3160-37-0 4-(1,3-Benzodioxol-5-yl)but-3-en-2-one (HCID 18480)

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Basic information

CAS: 3160-37-0
Standard SMILES: CC(=O)C=Cc1ccc2c(c1)OCO2
InChIKey: XIYPXOFSURQTTJ-UHFFFAOYSA-N
Molecular formula: C11H10O3
Average molar mass: 190.19 g/mol
Monoisotopic mass: 190.06299418

Names & identifiers

Preferred name: 4-(1,3-Benzodioxol-5-yl)but-3-en-2-one
IUPAC: 4-(1,3-benzodioxol-5-yl)but-3-en-2-one
English name: 3,4-(Methylenedioxy)benzylideneacetone
Molecular formula: C11H10O3
Molecular weight: 190.2

Names & synonyms

Piperonal acetoneDTXSID7025926MFCD00016907Piperonylidenaceton4-(3,4-Methylenedioxyphenyl)but-3-en-2-one(E)-4-(1,3-benzodioxol-5-yl)-3-buten-2-one4-(1,3-benzodioxol-5-yl)but-3-en-2-oneSCHEMBL2027162CHEMBL3185066DB-048076NS000291511-(3,4-methylenedioxyphenyl)but-1-en-3-one

Show more names

piperonalacetonepiperonylene-acetonePIPERONYLIDENEACETONEpiperonylidene-aceton5-(3-OXOBUTYL)-1,3-BENZODIOXOLE3,4-(methylenedioxy)benzalacetone5-(3-Oxo-1-butenyl)-1,3-benzodioxole4-(1,3-benzodioxol-5-yl)-3-buten-2-on4-(1,3-benzodioxol-5-yl)-3-buten-2-one

1-(3,4-methylenedioxyphenyl)-but-1-en-3-one4-(2H-1,3-BENZODIOXOL-5-YL)BUT-3-EN-2-ONE

Database identifiers

CAS: 3160-37-0
PubChem CID: 18480
DTXSID

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 247

Physicochemical properties

Melting point: 108 · 108-110°C
Boiling point: 285.69 °C · 285.69°C (rough estimate)
Density: 1.1752 · 1.1752 (rough estimate)
refractive index: 1.5854 · 1.5854 (estimate)
BRN: 83983 · 83983
CAS DataBase Reference: 3160 · 3160-37-0(CAS DataBase Reference)
FDA UNII: 43 BYJ64EG · T43BYJ64EG
EPA Substance Registry System: 3 · 3,4-(Methylenedioxy)benzalacetone (3160-37-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 303 · H303
Precautionary statements: 270 · P270-P301+P312-P403-P501c
Safety Statements: 22 · 22-24/25
RTECS: 9822500 · EM9822500
TSCA: TSCA listed