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Molecule
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
Identifiers
CAS Registry Number
335-99-9
SMILES
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI Key
BYKNGMLDSIEFFG-UHFFFAOYSA-N
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
Names and Synonyms
- 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-1-Heptanol Synonym
- 1-Heptanol, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-1-heptanol Synonym
- 1H,1H,7H-Dodecafluoro-1-heptanol Synonym
- 1,1,7-Trihydroperfluoroheptyl alcohol Synonym
- 1H,1H,7H-Dodecafluoro-1-hydroxyheptane Synonym
- 1,1,7-Trihydroperfluoroheptanol Synonym
- 1,1,7-Trihydrododecafluoroheptan-1-ol Synonym
- 1,1,7-Trihydrododecafluoroheptanol Synonym
- 1H,1H,7H-Dodecafluoroheptanol Synonym
- α,α,ω-Trihydroperfluoroheptanol Synonym
- Dodecylfluoroheptanol Synonym
- 1H,1H,7H-Dodecafluoro-n-heptanol Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanol Synonym
- 1,1,7-Trihydroperfluoro-1-heptanol Synonym
- NSC 115 Synonym
- 1H,1H,7H-Perfluoroheptanol Synonym
- Dodecafluoroheptanol Synonym
- 1H,1H,7H-Perfluoro-1-heptanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.08 g/mol | CAS Common Chemistry |
| 332.08399999999995 g/mol | RDKit | |
| 332.084 g/mol | RDKit | |
| Density | 1.56 g/cm³ | CAS Common Chemistry |
| 1.5574 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 332.00705338800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 332.08 g/mol; density = 1.560 g/mL. Edit any field — others recompute live.
