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3420-59-5 molecular structure
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1-(3-hydroxyfuran-2-yl)ethan-1-one

ChemBase ID: 127902
Molecular Formular: C6H6O3
Molecular Mass: 126.11004
Monoisotopic Mass: 126.03169405
SMILES and InChIs

SMILES:
O=C(c1occc1O)C
Canonical SMILES:
CC(=O)c1occc1O
InChI:
InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3
InChIKey:
HPIGCVXMBGOWTF-UHFFFAOYSA-N

Cite this record

CBID:127902 http://www.chembase.cn/molecule-127902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-hydroxyfuran-2-yl)ethan-1-one
IUPAC Traditional name
isomaltol
Synonyms
Isomaltol
CAS Number
3420-59-5
PubChem SID
162222219
PubChem CID
18898
Chemspider ID
17845
Unique Ingredient Identifier
76NST80C38
Wikipedia Title
Isomaltol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.081333  H Acceptors
H Donor LogD (pH = 5.5) 0.9364857 
LogD (pH = 7.4) 0.8592404  Log P 0.9375747 
Molar Refractivity 30.8326 cm3 Polarizability 11.61644 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Melting Point
98–103 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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