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1,1,1,3,3-Pentafluorobutane
CAS: 406-58-6 | C4H5F5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
406-58-6
Molecular Formula:
C4H5F5
Molecular Weight:
148.07399999999998 g/mol
Names and Synonyms:
1,1,1,3,3-Pentafluorobutane
365fa
HCFC 365mfc
HFC 365mfe
Solkane HFC 365mfc
H 33737
365mfc
Forane 365mfc
HFO 365mfc
Solkane 365
R 365mfc
Solkane 365mfc
HFC 365mfc
HFC 365
R 365
2,2,4,4,4-Pentafluorobutane
1,1,1,3,3-Pentafluorobutane
Butane, 1,1,1,3,3-pentafluoro-
Identifiers:
SMILES:
CC(F)(F)CC(F)(F)F
InChI:
InChI=1S/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.07 g/mol | Legacy Database |
| density | 1.27 g/cm³ | Legacy Database |
| cas-boiling-point | 40 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)CC(F)(F)C None | Legacy Database |
| cas-density | 1.2666 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WZLFPVPRZGTCKP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1,1,3,3-Pentafluorobutane None | Legacy Database |
| LogP | 2.594000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.07399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.03114126 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.292999999999996 | RDKit |
