CAS 15771-06-9 5-(benzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one (HCID 901598)

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Basic information

CAS: 15771-06-9
Standard SMILES: O=c1cc(CO)occ1OCc1ccccc1
InChIKey: ZGEXYNBHYVEWKT-UHFFFAOYSA-N
Molecular formula: C13H12O4
Average molar mass: 232.23 g/mol
Monoisotopic mass: 232.07355886

Names & identifiers

Preferred name: 5-(benzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one
IUPAC: 2-(hydroxymethyl)-5-phenylmethoxypyran-4-one
English name: 5-(benzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one
Molecular formula: C13H12O4
Molecular weight: 232.23

Names & synonyms

5-(benzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one15771-06-9DTXSID50358528RefChem:300222DTXCID80309583858-430-72-(hydroxymethyl)-5-phenylmethoxypyran-4-one4H-Pyran-4-one, 2-(hydroxymethyl)-5-(phenylmethoxy)-MFCD019275962-(hydroxymethyl)-5-(phenylmethoxy)-4h-pyran-4-one5-benzyloxy-2-hydroxymethyl-4h-pyran-4-one5-benzyloxy-2-(hydroxymethyl)pyran-4-one

Show more names

5-Benzyloxy-2-hydroxymethyl-1,4-pyrone

Kojic Impurity 3-2-(hydroxymethyl)-4H-pyran-4-one5-benzyloxy-2-hydroxymethyl-4-oxo-4H-pyranOprea1_285732MLS000539166CHEMBL450223SCHEMBL2116925

Database identifiers

CAS: 15771-06-9
PubChem CID: 901598
DTXSID: DTXSID50358528
ChEMBL: CHEMBL450223
EC Number: 858-430-7
Nikkaji: J2.308.538K

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 337

Physicochemical properties

Melting point: Oil°
Boiling point: 488.8 · 488.8±45.0 °C(Predicted)
Density: 1.29 · 1.29±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 14.83 · 14.83±0.10(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C13H12O4/c14-7-11-6-12(15)13(9-16-11)17-8-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2
InChIKey: ZGEXYNBHYVEWKT-UHFFFAOYSA-N
SMILES: C1(CO)OC=C(OCC2=CC=CC=C2)C(=O)C=1
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 228 · H228
Precautionary statements: 403 · P403-P501c
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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%)

Safety data

Signal word: Warning
Symbol(GHS): GHS02
hazard_class: IRRITANT
Hazard statements: H228
Precautionary statements: P403-P501c

Chemistry & industry

Applications

Uses5-(Benzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one is a derivative of Kojic Acid (K655080) and is used as a reagent in the synthesis of hydroxypyridinone-L-phenylalanine conjugates as potential tyrosinase inhibitors.