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3107-98-0 molecular structure
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1,6-dimethyl 2,2,3,3,4,4,5,5-octafluorohexanedioate

ChemBase ID: 8867
Molecular Formular: C8H6F8O4
Molecular Mass: 318.1180656
Monoisotopic Mass: 318.01383443
SMILES and InChIs

SMILES:
O(C(=O)C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)C
Canonical SMILES:
COC(=O)C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C8H6F8O4/c1-19-3(17)5(9,10)7(13,14)8(15,16)6(11,12)4(18)20-2/h1-2H3
InChIKey:
XPXVIIILXUOEQA-UHFFFAOYSA-N

Cite this record

CBID:8867 http://www.chembase.cn/molecule-8867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,6-dimethyl 2,2,3,3,4,4,5,5-octafluorohexanedioate
IUPAC Traditional name
1,6-dimethyl 2,2,3,3,4,4,5,5-octafluorohexanedioate
Synonyms
Dimethyl perfluoroadipate
Octafluoroadipic acid dimethyl ester
Dimethyl octafluoroadipate
Dimethyl octafluorohexane-1,6-dioate
Dimethyl octafluoroadipate 98%
Dimethyl octafluoroadipate
八氟己二酸二甲酯
CAS Number
3107-98-0
MDL Number
MFCD00042267
Beilstein Number
1916112
PubChem SID
160972174
PubChem CID
2737117

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737117 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8306074  LogD (pH = 7.4) 2.8306074 
Log P 2.8306074  Molar Refractivity 42.6488 cm3
Polarizability 16.997099 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
120°C/15mm expand Show data source
120°C/15mm expand Show data source
204°C/15mm expand Show data source
Density
1.5 expand Show data source
1.547 expand Show data source
Refractive Index
1.3475 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
94% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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