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Molecule
Ω-Hydroperfluorovaleric Acid
CAS: 376-72-7 · C5H2F8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 376-72-7
- Molecular Formula
- C5H2F8O2
- Molecular Mass
- 246.05 g/mol
Identifiers
CAS Registry Number
376-72-7
SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI Key
VGFKXVSMDOKOJZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H2F8O2/c6-1(7)3(8,9)5(12,13)4(10,11)2(14)15/h1H,(H,14,15)
Names and Synonyms
- Ω-Hydroperfluorovaleric Acid Common Name
- Pentanoic acid, 2,2,3,3,4,4,5,5-octafluoro- Synonym
- Valeric acid, 2,2,3,3,4,4,5,5-octafluoro- Synonym
- 2,2,3,3,4,4,5,5-Octafluoropentanoic acid Synonym
- ω-Monohydrooctafluoropentanoic acid Synonym
- ω-Hydrooctafluorovaleric acid Synonym
- ω-Hydroperfluorovaleric acid Synonym
- 2,2,3,3,4,4,5,5,-Octafluoropentanoic acid Synonym
- 5-H-Octafluoropentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.05 g/mol | CAS Common Chemistry |
| 246.05299999999997 g/mol | RDKit | |
| 246.053 g/mol | RDKit | |
| Boiling Point | 155-160 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5H2F8O2/c6-1(7)3(8,9)5(12,13)4(10,11)2(14)15/h1H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=VGFKXVSMDOKOJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | ω-Hydroperfluorovaleric acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.242 | RDKit |
| Molar Refractivity | 28.480800000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 245.992705064 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 |
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200 ppm
180
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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 = 246.05 g/mol. Edit any field — others recompute live.
