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Molecule
3-Heptafluorobutyryl-(+)-Camphor
CAS: 51800-99-8 · C14H15F7O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51800-99-8
- Molecular Formula
- C14H15F7O2
- Molecular Mass
- 348.26 g/mol
Identifiers
CAS Registry Number
51800-99-8
SMILES
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
PEWOESYEGLBLNR-XGLFCGLISA-N
InChI
InChI=1S/C14H15F7O2/c1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3/t6-,7?,11+/m1/s1
Names and Synonyms
- 3-Heptafluorobutyryl-(+)-Camphor Systematic Name
- Bicyclo[2.2.1]heptan-2-one, 3-(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)-1,7,7-trimethyl-, (1R,4R)- Synonym
- Bicyclo[2.2.1]heptan-2-one, 3-(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)-1,7,7-trimethyl-, (1R)- Synonym
- (1R,4R)-3-(2,2,3,3,4,4,4-Heptafluoro-1-oxobutyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one Synonym
- 3-(Heptafluorobutyryl)-d-camphor Synonym
- 3-Heptafluorobutyryl-(+)-camphor Synonym
- (+)-3-Heptafluorobutyrylcamphor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.26 g/mol | CAS Common Chemistry |
| 348.258 g/mol | RDKit | |
| Canonical SMILES | O=C(C1C(=O)C2(C)CCC1C2(C)C)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C14H15F7O2/c1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21/h6-7H,4-5H2,1-3H3/t6-,7?,11+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PEWOESYEGLBLNR-XGLFCGLISA-N | CAS Common Chemistry |
| Name | 3-Heptafluorobutyryl-(+)-camphor | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.029800000000003 | RDKit |
| 4.0298 | RDKit | |
| Molar Refractivity | 64.06500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 348.09602726 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.
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MW = 348.26 g/mol. Edit any field — others recompute live.
