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5612-67-9 molecular structure
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2-methylfuran-3-carbaldehyde

ChemBase ID: 75978
Molecular Formular: C6H6O2
Molecular Mass: 110.11064
Monoisotopic Mass: 110.03677943
SMILES and InChIs

SMILES:
o1ccc(c1C)C=O
Canonical SMILES:
Cc1occc1C=O
InChI:
InChI=1S/C6H6O2/c1-5-6(4-7)2-3-8-5/h2-4H,1H3
InChIKey:
WBFUBNWKSDINIX-UHFFFAOYSA-N

Cite this record

CBID:75978 http://www.chembase.cn/molecule-75978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylfuran-3-carbaldehyde
IUPAC Traditional name
2-methylfuran-3-carbaldehyde
Synonyms
2-methyl-3-furaldehyde
2-Methylfuran-3-carboxaldehyde
3-Formyl-2-methylfuran
2-Methyl-3-furaldehyde 97%
CAS Number
5612-67-9
MDL Number
MFCD09702375
PubChem SID
162040896
PubChem CID
12735590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12735590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.025555  LogD (pH = 7.4) 1.025555 
Log P 1.025555  Molar Refractivity 30.3051 cm3
Polarizability 10.880358 Å3 Polar Surface Area 30.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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