Back to Search
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-1-Heptanol
CAS: 335-99-9 | C7H4F12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
335-99-9
Molecular Formula:
C7H4F12O
Molecular Mass:
332.08 g/mol
Names and Synonyms:
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-1-Heptanol
1-Heptanol, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-1-heptanol
1H,1H,7H-Dodecafluoro-1-heptanol
1,1,7-Trihydroperfluoroheptyl alcohol
1H,1H,7H-Dodecafluoro-1-hydroxyheptane
1,1,7-Trihydroperfluoroheptanol
1,1,7-Trihydrododecafluoroheptan-1-ol
1,1,7-Trihydrododecafluoroheptanol
1H,1H,7H-Dodecafluoroheptanol
α,α,ω-Trihydroperfluoroheptanol
Dodecylfluoroheptanol
1H,1H,7H-Dodecafluoro-n-heptanol
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanol
1,1,7-Trihydroperfluoro-1-heptanol
NSC 115
1H,1H,7H-Perfluoroheptanol
Dodecafluoroheptanol
1H,1H,7H-Perfluoro-1-heptanol
Identifiers:
SMILES:
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI:
InChI=1S/C7H4F12O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20/h2,20H,1H2
Key Properties
Boiling Point
169-170 °C
CAS Common Chemistry
Melting Point
-14 °C
CAS Common Chemistry
Density
1.56 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.08 g/mol | CAS Common Chemistry |
| 332.08399999999995 g/mol | RDKit | |
| 332.00705338800003 g/mol | RDKit | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.5574 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 169-170 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F12O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20/h2,20H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BYKNGMLDSIEFFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14 °C | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-1-heptanol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.4203 | RDKit |
| Molar Refractivity | 37.82480000000001 | RDKit |
