Levoglucosenone

HCID 699486

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Grundinformationen

CAS: 37112-31-5
Standard-SMILES: O=C1C=C[C@H]2CO[C@@H]1O2
InChIKey: HITOXZPZGPXYHY-UJURSFKZSA-N
Summenformel: C6H6O3
Durchschnittliche Molmasse: 126,11 g/mol

Überblick

Levoglucosenone is an anhydrohexose and a deoxyketohexose.

Namen und Bezeichner

Bevorzugter Name: Levoglucosenone
IUPAC: (1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
Englischer Name: Levoglucosenone
Summenformel: C6H6O3
Molmasse: 126.11

Namen und Synonyme

Levoglucosenone37112-31-5CHEBI:30999B7N23SN1LB1,6-Anhydro-3,4-dideoxyhex-3-enopyran-2-ulose1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose6,8-DIOXABICYCLO(3.2.1)OCT-2-EN-4-ONE, (1S,5R)-DTXSID70880912RefChem:153211DTXCID001022255(1S,5R)-6,8-dioxabicyclo(3.2.1)oct-2-en-4-one;1,6-anhydro-3,4-dideoxy-beta-D-glycero-hex-3-enopyranos-2-ulose(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

Weitere Namen anzeigen

(1S,5R)-Levoglucosenone>Levoglucosenone min. 98%Levoglucosenone, 10 mM in DMSO6,8-DIOXA-BICYCLO[3.2.1]OCT-2-EN-4-ONE2β,6β-(Epoxymethano)-2H-pyran-3(6H)-one(1s)-8-dioxabicyclo(3.2.1)oct-2-en-4-one

BRN 4859778CHEMBL4126941(1S)-6,8-Dioxabicyclo(3.2.1)oct-2-en-4-oneMFCD001916641,6-ANHYDRO-3,4-DIDEOXY-.BETA.-D-GLYCERO-HEX-3-ENOPYRANOS-2-ULOSECCRIS 4274UNII-B7N23SN1LBBCP07825

Datenbank-Bezeichner

CAS: 37112-31-5
PubChem CID: 699486
ChEMBL: CHEMBL4126941
ChEBI: CHEBI:30999
UNII: B7N23SN1LB
EC Number: 640-811-2
Nikkaji: J405.523C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 173

Physikochemische Eigenschaften

Siedepunkt: 113 °C/3mmHg · 113°C/3mmHg(lit.)
Dichte: 1.329 · 1.329±0.06 g/cm3(Predicted)
Brechungsindex: 25 · nD25 1.5084
storage temp.: -20 °C · Amber Vial, -20°C Freezer, Under Inert Atmosphere
Löslichkeit: Chloroform (Sparingly), DMSO (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: liquid
Farbe: Colourless to Yellow
Merck: 14 · 14,5465
Stabilität: Light Sensitive
InChI: InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1
InChIKey: HITOXZPZGPXYHY-UJURSFKZSA-N
SMILES: [C@@]12([H])O[C@@]([H])(OC1)C(=O)C=C2
LogP: -0.74 · -0.740 (est)

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, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information6,8-Dioxabicyclo3.2.1oct-2-en-4-one, (1S,5R)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2932990090
RTECS-Nr.: JG7020000
risk_code: 36
safety_code: 26
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(-)-Form Levoglucosenone is a pyrolysis product of cellulose and cellulose-containing materials including pulp and paper waste products. Known as a pyrolytic product of cellulose, its very useful as a chiral source for synthesizing natural products.