Grundinformationen
- CAS
675-10-5- Standard-SMILES
Cc1cc(O)cc(=O)o1- InChIKey
NSYSSMYQPLSPOD-UHFFFAOYSA-N- Summenformel
- C6H6O3
- Durchschnittliche Molmasse
- 126,11 g/mol
- Monoisotopische Masse
- 126,03169405
Überblick
Triacetate lactone is a member of 2-pyranones. It is a conjugate acid of a triacetate lactone oxoanion.
Namen und Bezeichner
- Bevorzugter Name
- 4-Hydroxy-6-methyl-2-pyrone
- IUPAC
- 4-hydroxy-6-methylpyran-2-one
- Lokaler Name
- 4-Hydroxy-6-methylpyran-4-on
- Englischer Name
- 4-Hydroxy-6-methyl-2-pyrone
- Summenformel
- C6H6O3
- Molmasse
- 126.11
Namen und Synonyme
4-Hydroxy-6-methyl-2-pyrone675-10-54-Hydroxy-6-methyl-2H-pyran-2-one4-hydroxy-6-methylpyran-2-oneTriacetic acid lactoneTriacetate lactone2H-PYRAN-2-ONE, 4-HYDROXY-6-METHYL-S1S883S4EENSC-34625DTXSID1060974CHEBI:16458RefChem:523908
Weitere Namen anzeigen
6-METHYL-4-HYDROXY-2-PYRONE188-190℃NSC 34625AURORA KA-5368riacetatelactoneHydroxy-6-Methyl-2-triaceticacidlactone
DTXCID7044895211-619-22-Hydroxy-6-methyl-4H-pyran-4-one70254-61-4MFCD000066416-Methyl-4-hydroxypyron-(2)MFCD18820248CCRIS 3600
Datenbank-Bezeichner
- CAS
675-10-5- PubChem CID
- 54675757
- DTXSID
DTXSID1060974- ChEMBL
CHEMBL54907- ChEBI
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 200
Experimentelle und physikochemische Eigenschaften
Collision Cross Section
119.8 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
122.03 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- Schmelzpunkt
- 188 · 188-190 °C (dec.) (lit.)
- Siedepunkt
- 174.21 °C · 174.21°C (rough estimate)
- Dichte
- 1.2048 · 1.2048 (rough estimate)
- Brechungsindex
- 1.4189 · 1.4189 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- 8.6 g/l · 8.6g/l
- Aggregatzustand
- Powder
- pka
- 5.14 · 5.14±0.30(Predicted)
- Farbe
- Off-white to brown
- Wasserlöslichkeit
- 8.6 g/L · 8.60 g/L (20 ºC)
- BRN
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29322980
- RTECS-Nr.
- UQ1000000
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information2H-Pyran-2-one, 4-hydroxy-6-methyl-: INACTIVE
Anwendungen
Verwenden4-Hydroxy-6-methylpyran-2-one was used in the synthesis of pyrano[3,2-c]pyridones with antiproliferative and apoptosis inducing activities. It was also used in the design of benzisothiazolone human leukocyte elastase inhibitors.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
90
Notizen zur Verbindung
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