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126015-32-5 molecular structure
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3,3,4,4,5,5,5-heptafluoropentanal

ChemBase ID: 98375
Molecular Formular: C5H3F7O
Molecular Mass: 212.0655424
Monoisotopic Mass: 212.00721226
SMILES and InChIs

SMILES:
FC(F)(F)C(F)(C(F)(F)CC=O)F
Canonical SMILES:
O=CCC(C(C(F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C5H3F7O/c6-3(7,1-2-13)4(8,9)5(10,11)12/h2H,1H2
InChIKey:
FNUBKINEQIEODM-UHFFFAOYSA-N

Cite this record

CBID:98375 http://www.chembase.cn/molecule-98375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,4,4,5,5,5-heptafluoropentanal
IUPAC Traditional name
3,3,4,4,5,5,5-heptafluoropentanal
Synonyms
3,3,4,4,5,5,5-Heptafluoropentanal
CAS Number
126015-32-5
MDL Number
MFCD00082620
PubChem SID
162084813
PubChem CID
2782533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC5433 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.486349  H Acceptors
H Donor LogD (pH = 5.5) 1.0333893 
LogD (pH = 7.4) -0.6433716  Log P 2.0842865 
Molar Refractivity 26.6137 cm3 Polarizability 9.982902 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
89-90°C expand Show data source
Storage Warning
Irritant/Air Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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