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5469-16-9 molecular structure
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4-hydroxyoxolan-2-one

ChemBase ID: 302685
Molecular Formular: C4H6O3
Molecular Mass: 102.08864
Monoisotopic Mass: 102.03169405
SMILES and InChIs

SMILES:
C1C(COC1=O)O
Canonical SMILES:
OC1CC(=O)OC1
InChI:
InChI=1S/C4H6O3/c5-3-1-4(6)7-2-3/h3,5H,1-2H2
InChIKey:
FUDDLSHBRSNCBV-UHFFFAOYSA-N

Cite this record

CBID:302685 http://www.chembase.cn/molecule-302685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxyoxolan-2-one
IUPAC Traditional name
4-hydroxyoxolan-2-one
Synonyms
(±)-beta-Hydroxy-gamma-butyrolactone
(+/-)-β-羟基-γ-丁内酯
CAS Number
5469-16-9
EC Number
000-000-0
MDL Number
MFCD00090014
Beilstein Number
107670

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L20257 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.181664  H Acceptors
H Donor LogD (pH = 5.5) -0.7694448 
LogD (pH = 7.4) -0.76944494  Log P -0.7694448 
Molar Refractivity 21.5156 cm3 Polarizability 8.881667 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
98-100°C/0.3mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
1.241 expand Show data source
Refractive Index
1.4640 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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