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20416-16-4 molecular structure
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(3-methylfuran-2-yl)methanol

ChemBase ID: 77637
Molecular Formular: C6H8O2
Molecular Mass: 112.12652
Monoisotopic Mass: 112.0524295
SMILES and InChIs

SMILES:
o1ccc(c1CO)C
Canonical SMILES:
OCc1occc1C
InChI:
InChI=1S/C6H8O2/c1-5-2-3-8-6(5)4-7/h2-3,7H,4H2,1H3
InChIKey:
WXEPXQSJJAEGFO-UHFFFAOYSA-N

Cite this record

CBID:77637 http://www.chembase.cn/molecule-77637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methylfuran-2-yl)methanol
IUPAC Traditional name
(3-methylfuran-2-yl)methanol
Synonyms
(3-Methylfur-2-yl)methanol
2-(Hydroxymethyl)-3-methylfuran 97%
CAS Number
20416-16-4
MDL Number
MFCD09817486
PubChem SID
162042509
PubChem CID
11194308

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR15383 external link Add to cart Please log in.
Data Source Data ID
PubChem 11194308 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.810427  H Acceptors
H Donor LogD (pH = 5.5) 0.7795641 
LogD (pH = 7.4) 0.7795639  Log P 0.7795641 
Molar Refractivity 30.306 cm3 Polarizability 11.428244 Å3
Polar Surface Area 33.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Flammable/Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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