Home > Compound List > Compound details
754-96-1 molecular structure
click picture or here to close

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecane-1,10-diol

ChemBase ID: 6474
Molecular Formular: C10H6F16O2
Molecular Mass: 462.1278912
Monoisotopic Mass: 462.01123095
SMILES and InChIs

SMILES:
OCC(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
OCC(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C10H6F16O2/c11-3(12,1-27)5(15,16)7(19,20)9(23,24)10(25,26)8(21,22)6(17,18)4(13,14)2-28/h27-28H,1-2H2
InChIKey:
NSKCTPBWPZPFHW-UHFFFAOYSA-N

Cite this record

CBID:6474 http://www.chembase.cn/molecule-6474.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecane-1,10-diol
IUPAC Traditional name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecane-1,10-diol
Synonyms
1H,1H,10H,10H-Perfluorodecane-1,10-diol
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro-1,10-decanediol
1H,1H,10H,10H-Perfluoro-1,10-decanediol
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluoro-1,10-decanediol
1H,1H,10H,10H-Perfluorodecane-1,10-diol 96%
1H,1H,10H,10H-全氟-1,10-癸二醇
十六氟-1,10-癸二醇
CAS Number
754-96-1
EC Number
000-000-0
MDL Number
MFCD00192200
Beilstein Number
1894671
PubChem SID
160969781
24865390
PubChem CID
2733404

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.320049  H Acceptors
H Donor LogD (pH = 5.5) 4.3964624 
LogD (pH = 7.4) 4.396457  Log P 4.3964624 
Molar Refractivity 51.8976 cm3 Polarizability 20.594109 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124°C expand Show data source
132-134°C expand Show data source
135-137 °C(lit.) expand Show data source
135-137°C expand Show data source
Boiling Point
132 °C/4 mmHg(lit.) expand Show data source
132°C/4mm expand Show data source
132°C/4mm expand Show data source
134°C/1mm expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Linear Formula
HOCH2(CF2)8CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 406600 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle