3,4-Dihydroxybutanoic acid gamma-lactone

HCID 95652CAS 5469-16-9

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Grundinformationen

Standard-SMILES: O=C1CC(O)CO1
InChIKey: FUDDLSHBRSNCBV-UHFFFAOYSA-N
Summenformel: C4H6O3
Durchschnittliche Molmasse: 102,09 g/mol
Monoisotopische Masse: 102,03169405

Namen und Bezeichner

Bevorzugter Name: 3,4-Dihydroxybutanoic acid gamma-lactone
IUPAC: 4-hydroxyoxolan-2-one
Englischer Name: (+/-)-3-hydroxy-gamma-butyrolactone
Summenformel: C4H6O3
Molmasse: 102.09

Namen und Synonyme

5469-16-93,4-Dihydroxybutyric acid gamma-lactone3,4-Dihydroxybutanoic acid gamma-lactone0M94O5FN60RefChem:5025364-HYDROXYDIHYDROFURAN-2(3H)-ONE4-hydroxyoxolan-2-one2(3H)-Furanone, dihydro-4-hydroxy-4-HYDROXYDIHYDROFURAN-2-ONE3-hydroxybutyrolactone(+/-)-beta-Hydroxy-gamma-butyrolactone4-hydroxytetrahydrofuran-2-one

Weitere Namen anzeigen

3-HYDROXY--BUTYROLACTONE(n)-3-hydroxy-UNII:0M94O5FN603-hydroxy-r-butylactonebeta-Hydroxybutyrolactone3-Hydroxy-γ-butyrolactone

4-Hydroxydihydro-2(3H)-furanoneDIHYDRO-4-HYDROXY-2(3H)-FURANONE(+/-)-3-HYDROXY-GAMMA-BUTYROLACTONEMFCD000900144-hydroxy-dihydrofuran-2(3H)-oneNSC-26907UNII-0M94O5FN60NSC26907

Datenbank-Bezeichner

CAS: 5469-16-9
PubChem CID: 95652
DTXSID: DTXSID00872986
UNII: 0M94O5FN60
EC Number: 621-521-5
Nikkaji: J363.498A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,8
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 88

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index · 2 Einträge

1185.1；1153

2457；2457

Physikochemische Eigenschaften

Schmelzpunkt: 68 ℃ · 68℃
Siedepunkt: 98 · 98-100°C 0,3mm
Dichte: 1 · 1,241 g/cm3
Brechungsindex: 1.464 · 1.4640
Flammpunkt: 110 °C · >110°C
storage temp.: 2 · Storage temp. 2-8°C
pka: 12.87 · 12.87±0.20(Predicted)
Wasserlöslichkeit: Fully miscible in water.
BRN: 107670 · 107670
CAS Datenbank: 5469 · 5469-16-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H318 (90.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.