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34756-16-6 molecular structure
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3-(5-methylfuran-2-yl)propanal

ChemBase ID: 30141
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
o1c(ccc1CCC=O)C
Canonical SMILES:
Cc1ccc(o1)CCC=O
InChI:
InChI=1S/C8H10O2/c1-7-4-5-8(10-7)3-2-6-9/h4-6H,2-3H2,1H3
InChIKey:
WPBUABKBDHGOAJ-UHFFFAOYSA-N

Cite this record

CBID:30141 http://www.chembase.cn/molecule-30141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-methylfuran-2-yl)propanal
IUPAC Traditional name
3-(5-methylfuran-2-yl)propanal
Synonyms
3-(5-Methyl-furan-2-yl)-propionaldehyde
CAS Number
34756-16-6
MDL Number
MFCD01910105
PubChem SID
160993448
PubChem CID
99537

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
032764 external link Add to cart Please log in.
Data Source Data ID
PubChem 99537 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.926484  H Acceptors
H Donor LogD (pH = 5.5) 1.000847 
LogD (pH = 7.4) 1.0008469  Log P 1.000847 
Molar Refractivity 38.7358 cm3 Polarizability 14.558999 Å3
Polar Surface Area 30.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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