3,4-Dihydroxybutanoic acid gamma-lactone

HCID 95652CAS 5469-16-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1CC(O)CO1
InChIKey: FUDDLSHBRSNCBV-UHFFFAOYSA-N
Molecular formula: C4H6O3
Average molar mass: 102.09 g/mol
Monoisotopic mass: 102.03169405

Names & identifiers

Preferred name: 3,4-Dihydroxybutanoic acid gamma-lactone
IUPAC: 4-hydroxyoxolan-2-one
English name: (+/-)-3-hydroxy-gamma-butyrolactone
Molecular formula: C4H6O3
Molecular weight: 102.09

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 88

Experimental & physicochemical properties

Kovats Retention Index · 2 items

1185.1；1153

2457；2457

Physicochemical properties

Melting point: 68 ℃ · 68℃
Boiling point: 98 · 98-100°C 0,3mm
Density: 1 · 1,241 g/cm3
refractive index: 1.464 · 1.4640
Flash point: 110 °C · >110°C
storage temp.: 2 · Storage temp. 2-8°C
pka: 12.87 · 12.87±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
optical activity: Consistent with structure
Water Solubility: Fully miscible in water.
BRN: 107670 · 107670
CAS DataBase Reference: 5469 · 5469-16-9(CAS DataBase Reference)
FDA UNII: 0 M94O5FN60 · 0M94O5FN60
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313
Risk Statements: 36 · 36/38
Safety Statements: 26 · 26-36

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesEye Dam. 1 (90.7%)

Safety data

risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36
Hazard statements: H315-H319
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313