2H-Pyran-2-one

HCID 68154

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Basic information

CAS: 504-31-4
Standard SMILES: O=c1cccco1
InChIKey: ZPSJGADGUYYRKE-UHFFFAOYSA-N
Molecular formula: C5H4O2
Average molar mass: 96.08 g/mol
Monoisotopic mass: 96.02112937

Names & identifiers

Preferred name: 2H-Pyran-2-one
IUPAC: pyran-2-one
English name: ALPHA-PYRONE
Molecular formula: C5H4O2
Molecular weight: 96.08

Names & synonyms

2H-Pyran-2-onealpha-Pyrone504-31-4pyran-2-one2-PyranoneCoumalin2-Pyrone.alpha.-Pyrone2-oxo-2H-pyranUNII-8WW45I202V2H-Pyrane-2-one8WW45I202V

Show more names

α-Pyroncumalin-Pyroneα-pyroneα-Pyrone

2H-Pyran, 2-oxo-EINECS 207-990-5CHEBI:37965DTXSID501984415-hydroxy-2,4-pentadienoic acid delta-lactone2,4-Pentadienoic acid, 5-hydroxy-, .delta.-lactoneRefChem:90143DTXCID80120932

Database identifiers

CAS: 504-31-4
PubChem CID: 68154
DTXSID: DTXSID50198441
ChEMBL: CHEMBL1934663
ChEBI: CHEBI:37965
UNII: 8WW45I202V
EC Number: 207-990-5
Nikkaji: J6.216B

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 133

Physicochemical properties

Melting point: 8 · 8-9 °C
Boiling point: 102 · 102-103 °C20 mm Hg(lit.)
Density: 1.197 g/mL · 1.197 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.53(lit.)
Flash point: 94 °C · 94 °C
storage temp.: 2 · 2-8°C
form: Liquid
color: Clear yellow to brown
Odor: Pleasant hay-like, herbaceous-warm odor
BRN: 1511 · 1511
InChI: InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H
InChIKey: ZPSJGADGUYYRKE-UHFFFAOYSA-N
SMILES: C1(=O)OC=CC=C1
LogP: -0.645 · -0.645 (est)
FDA UNII: 8 WW45I202V · 8WW45I202V
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: Eyeshields, Gloves
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
F: 8 · 8-9-23
HS Code: 29322090 · 29322090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

Safety data

F: 8-9-23
PPE: Eyeshields, Gloves
wgk: 3
hs_code: 29322090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

Uses2H-Pyran-2-one (a-Pyrone) is a heterocyclic building block. Photochemistry of 2H-pyran-2-one has been investigated by laser flash photolysis with infrared detection. Ketene and a bicyclic lactone were obtained as major photoproducts.

General Description2H-Pyran-2-one (a-Pyrone) is a heterocyclic building block. Photochemistry of 2H-pyran-2-one has been investigated by laser flash photolysis with infrared detection. Ketene and a bicyclic lactone were obtained as major photoproducts.