3-Hydroxy-4H-pyran-4-one

HCID 68129CAS 496-63-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=c1ccocc1O
InChIKey: VEYIMQVTPXPUHA-UHFFFAOYSA-N
Molecular formula: C5H4O3
Average molar mass: 112.08 g/mol
Monoisotopic mass: 112.01604399

Names & identifiers

Preferred name: 3-Hydroxy-4H-pyran-4-one
IUPAC: 3-hydroxypyran-4-one
English name: 3-hydroxy-4H-pyran-4-one
Molecular formula: C5H4O3
Molecular weight: 112.08

Names & synonyms

3-Hydroxy-4H-pyran-4-onePyromeconic acid496-63-93-hydroxypyran-4-one4H-Pyran-4-one, 3-hydroxy-3-Hydroxy-4-pyronePyrocomenic AcidNSC 78608DTXSID70600918J0G2X46R7EINECS 207-823-6NSC-78608

Show more names

3-Hydroxy-γ-pyroneKojic Impurity 10(S)-PropargylglycineAvobenzone Impurity 3

RefChem:502444DTXCID0040703207-823-6MFCD09863957CHEMBL79857PyromeconicacidPyromekonsaureUNII-8J0G2X46R7

Database identifiers

CAS: 496-63-9
PubChem CID: 68129
DTXSID: DTXSID7060091
ChEMBL: CHEMBL79857
UNII: 8J0G2X46R7
EC Number: 207-823-6
Nikkaji: J6.094A

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 167

Experimental & physicochemical properties

Kovats Retention Index1131

Physicochemical properties

Melting point: 117 · 117-118°C
Boiling point: 298.7 · 298.7±40.0 °C(Predicted)
Density: 1.483 · 1.483±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 8.16 · 8.16±0.10(Predicted)
color: White to Beige
InChI: InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H
InChIKey: VEYIMQVTPXPUHA-UHFFFAOYSA-N
SMILES: C1OC=CC(=O)C=1O
FDA UNII: 8 J0G2X46R7 · 8J0G2X46R7
EPA Substance Registry System: 4 H-Pyran-4-one, · 4H-Pyran-4-one, 3-hydroxy- (496-63-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning 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]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362