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1,1,1,2,2,3,4,5,5,5-Decafluoro-3-Methoxy-4-(Trifluoromethyl)Pentane
CAS: 132182-92-4 | C7H3F13O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132182-92-4
Molecular Formula:
C7H3F13O
Molecular Mass:
350.07 g/mol
Names and Synonyms:
1,1,1,2,2,3,4,5,5,5-Decafluoro-3-Methoxy-4-(Trifluoromethyl)Pentane
Pentane, 1,1,1,2,2,3,4,5,5,5-decafluoro-3-methoxy-4-(trifluoromethyl)-
1,1,1,2,2,3,4,5,5,5-Decafluoro-3-methoxy-4-(trifluoromethyl)pentane
Novec HFE 7300
Novec 7300
HFE 7300
CT-solv 100E
Decafluoro-3-methoxy-2-(trifluoromethyl)pentane
3-Methoxyperfluoro(2-methylpentane)
Identifiers:
SMILES:
COC(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C7H3F13O/c1-21-4(11,3(9,10)7(18,19)20)2(8,5(12,13)14)6(15,16)17/h1H3
Key Properties
Boiling Point
98-100 °C @ Press: 760 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.07 g/mol | CAS Common Chemistry |
| 350.07399999999996 g/mol | RDKit | |
| 349.99763157600006 g/mol | RDKit | |
| Boiling Point | 98-100 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(OC)C(F)(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F13O/c1-21-4(11,3(9,10)7(18,19)20)2(8,5(12,13)14)6(15,16)17/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKAGYSDHEJITFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,2,3,4,5,5,5-Decafluoro-3-methoxy-4-(trifluoromethyl)pentane | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.3291 | RDKit |
| Molar Refractivity | 37.799 | RDKit |
