4H-Pyran-4-one, 5-hydroxy-2-methyl-

HCID 69521

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 644-46-2
Standard-SMILES: Cc1cc(=O)c(O)co1
InChIKey: IQXWFHDFTAZGNB-UHFFFAOYSA-N
Summenformel: C6H6O3
Durchschnittliche Molmasse: 126,11 g/mol
Monoisotopische Masse: 126,03169405

Namen und Bezeichner

Bevorzugter Name: 4H-Pyran-4-one, 5-hydroxy-2-methyl-
IUPAC: 5-hydroxy-2-methylpyran-4-one
Englischer Name: Allo Maltol
Summenformel: C6H6O3
Molmasse: 126.11

Namen und Synonyme

5-Hydroxy-2-methyl-4H-pyran-4-one644-46-24H-Pyran-4-one, 5-hydroxy-2-methyl-NSC 166902A3L2726A8XNSC-166902DTXSID70214652RefChem:527387DTXCID00137143839-967-6Allo MaltolAllomaltol

Weitere Namen anzeigen

Kojic Impurity 2α-Deoxykojic AcidIron ketone impurity 095-Hydroxy-2-Methyl-γ-pyrone3-Hydroxy-6-Methyl-4-pyrone2-Methyl-5-hydroxy-1,4-pyrone

5-hydroxy-2-methylpyran-4-oneMFCD04125897Kojic acid, .alpha.-deoxy-CHEMBL1190835-Hydroxy-2-methyl-.gamma.-pyroneUNII-A3L2726A8Xalpha-Deoxykojic acid2-Methyl-5-hydroxy-(4H)-pyran-4-one

Datenbank-Bezeichner

CAS: 644-46-2
PubChem CID: 69521
DTXSID: DTXSID70214652
ChEMBL: CHEMBL119083
UNII: A3L2726A8X
EC Number: 839-967-6
Nikkaji: J38.603K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 200

Physikochemische Eigenschaften

Schmelzpunkt: 166 °C · 166 °C
Siedepunkt: 285.5 · 285.5±40.0 °C(Predicted)
Dichte: 1.348 · 1.348±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: Acetone (Slightly), DMSO (Sparingly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 8.32 · 8.32±0.10(Predicted)
Farbe: Off-White to Pale Yellow

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.