1,2-O-isopropylidene-alpha-D-xylofuranose

HCID 88338CAS 20031-21-4

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Grundinformationen

Standard-SMILES: CC1(C)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1
InChIKey: JAUQZVBVVJJRKM-XZBKPIIZSA-N
Summenformel: C8H14O5
Durchschnittliche Molmasse: 190,19 g/mol
Monoisotopische Masse: 190,08412355

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 1,2-O-isopropylidene-alpha-D-xylofuranose
IUPAC: (3aR,5R,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
Englischer Name: 1,2-O-Isopropylidene-alpha-D-xylofuranose
Summenformel: C8H14O5
Molmasse: 190.2

Namen und Synonyme

20031-21-41,2-O-Isopropylidene-alpha-D-xylofuranosealpha-D-Xylofuranose, 1,2-O-(1-methylethylidene)-DTXSID40885111RefChem:72110DTXCID501024513922-380-5(3aR,5R,6S,6aR)-5-(Hydroxymethyl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-olMFCD000632951,2-O-Isopropylidene-a-D-xylofuranose(3aR,5R,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol1,2-O-Isopropylidene-|A-D-xylofuranose

Weitere Namen anzeigen

1,2-O-Isopropylidene-α-D-xylofuranoseXylose monoacetone1 2-O-ISOPROPYLIDENE-ALPHA-D--D-xylofuranose1,2-O-Isopropylidene-α-DO-Isopropylidene-α1,2-O-Isoproplyidene-a-d-xylofuranose1,2-O-Isopropylidene-alpha-D-xylofuran1,2-O-isopropylidene-α-D-xylopfuranose

(3aR,5R,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol1,2-O-Isopropylidene-?-D-xylofuranose.alpha.-d-Xylofuranose, 1,2-O-(1-methylethylidene)-1,2-O-(1-METHYLETHYLIDENE)-ALPHA-D-XYLOFURANOSE1,2-O-Isopropylidene-d-xylofuranose1,2-O-(1-Methylethylidene)-a-D-xylofuranoseMonoacetone-D-xyloseSCHEMBL71047

Datenbank-Bezeichner

CAS: 20031-21-4
PubChem CID: 88338
DTXSID: DTXSID40885111
ChEMBL: CHEMBL499271
EC Number: 606-426-9、922-380-5
Nikkaji: J119.581F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 68,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 69 · 69-71 °C(lit.)
Siedepunkt: 112 · 112-114 °C0.06 mm Hg(lit.)
Dichte: 1.2422 · 1.2422 (rough estimate)
Brechungsindex: -19 ° · -19 ° (C=1, H2O)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Methanol (Slightly), Water (Slightly)
pka: 13.23 · 13.23±0.60(Predicted)
Aggregatzustand: Waxy Solid or Coarse Crystals and Chunks
Farbe: White to Off-white
BRN: 81520 · 81520
InChI: 1S/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKey: JAUQZVBVVJJRKM-VZFHVOOUSA-N
SMILES: CC1(C)O[C@H]2O[C@H](CO)[C@H](O)[C@H]2O1
CAS Datenbank: 20031 · 20031-21-4(CAS DataBase Reference)
EPA chemische Informationen: 1 · .alpha.-D-Xylofuranose, 1,2-O-(1-methylethylidene)- (20031-21-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.