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Molecule
1-Fluoropentane
CAS: 592-50-7 · C5H11F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 592-50-7
- Molecular Formula
- C5H11F
- Molecular Mass
- 90.14 g/mol
Identifiers
CAS Registry Number
592-50-7
SMILES
CCCCCF
InChI Key
OEPRBXUJOQLYID-UHFFFAOYSA-N
InChI
InChI=1S/C5H11F/c1-2-3-4-5-6/h2-5H2,1H3
Names and Synonyms
- 1-Fluoropentane Synonym
- Pentane, 1-fluoro- Synonym
- 1-Fluoropentane Synonym
- Pentyl fluoride Synonym
- n-Amyl fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.14 g/mol | CAS Common Chemistry |
| 90.141 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.7960 g/cm3 @ 10.5 °C | CAS Common Chemistry | |
| Boiling Point | 62.8 °C | CAS Common Chemistry |
| Canonical SMILES | FCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11F/c1-2-3-4-5-6/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OEPRBXUJOQLYID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -120 °C | CAS Common Chemistry |
| Name | 1-Fluoropentane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1460999999999997 | RDKit |
| 2.1461 | RDKit | |
| Molar Refractivity | 25.49999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.084478572 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 90.14 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
