CAS 1890-28-4 1,4-Pentadien-3-one (HCID 543199)

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Basic information

CAS: 1890-28-4
Standard SMILES: C=CC(=O)C=C
InChIKey: UCUUFSAXZMGPGH-UHFFFAOYSA-N
Molecular formula: C5H6O
Average molar mass: 82.1 g/mol
Monoisotopic mass: 82.04186481

Names & identifiers

Preferred name: 1,4-Pentadien-3-one
IUPAC: penta-1,4-dien-3-one
English name: 1,4-Pentadien-3-one
Molecular formula: C5H6O
Molecular weight: 82.1

Names & synonyms

1,4-Pentadien-3-oneDTXSID60337521RefChem:1053344DTXCID00288609penta-1,4-dien-3-one1890-28-4DIVINYL KETONE3-Pentadienonevinyl ketoneF5WPQ70H2LJ150.179HUNII-F5WPQ70H2L

Show more names

divinylketone 3-pentadienone

MFCD09754433Pent-1,4-diene-3-oneSCHEMBL26681orb1697384SCHEMBL2859859SCHEMBL12119845SCHEMBL16087626AKOS017342870

Database identifiers

CAS: 1890-28-4
PubChem CID: 543199
DTXSID: DTXSID60337521
UNII: F5WPQ70H2L
EC Number: 807-671-6
Nikkaji: J150.179H

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 71

Physicochemical properties

Boiling point: 49 °C · 49 °C(Press: 100 Torr)
Density: 0.8811 g/cm3 · 0.8811 g/cm3
solubility: sol most common solvents
FDA UNII: 5 WPQ70H2L · F5WPQ70H2L

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P337+P317, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Chemistry & industry

Applications

Uses1,4-Pentadien-3-one is highly reactive, easily polymerized, used as polyfunctional annulation reagent; generally reacts by adding nucleophiles, dienes or radicals.