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Molecule
1-Fluorododecane
CAS: 334-68-9 · C12H25F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 334-68-9
- Molecular Formula
- C12H25F
- Molecular Mass
- 188.33 g/mol
Identifiers
CAS Registry Number
334-68-9
SMILES
CCCCCCCCCCCCF
InChI Key
YHYBNVZCQIDLSQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H25F/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3
Names and Synonyms
- 1-Fluorododecane Systematic Name
- Dodecane, 1-fluoro- Synonym
- 1-Fluorododecane Synonym
- Dodecyl fluoride Synonym
- n-Dodecyl fluoride Synonym
- 1-Dodecyl fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.33 g/mol | CAS Common Chemistry |
| 188.32999999999996 g/mol | RDKit | |
| Canonical SMILES | FCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H25F/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YHYBNVZCQIDLSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluorododecane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.876800000000005 | RDKit |
| 4.8768 | RDKit | |
| 5.22 | chempirical lib | |
| Molar Refractivity | 57.81900000000005 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 188.19402902 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 188.33 g/mol. Edit any field — others recompute live.
