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Molecule
(-)-Isolongifolene
CAS: 1135-66-6 · C15H24
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1135-66-6
- Molecular Formula
- C15H24
- Molecular Mass
- 204.36 g/mol
Identifiers
CAS Registry Number
1135-66-6
SMILES
CC1(C)C2=CCCC(C)(C)[C@]23CC[C@H]1C3
InChI Key
CQUAYTJDLQBXCQ-NHYWBVRUSA-N
InChI
InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1
Names and Synonyms
- (-)-Isolongifolene Common Name
- 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S,4aR)- Synonym
- Isolongifolene Synonym
- 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S,4aR)-(-)- Synonym
- 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-, (2S)- Synonym
- (2S,4aR)-1,3,4,5,6,7-Hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene Synonym
- (-)-Isolongifolene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.36 g/mol | CAS Common Chemistry |
| 204.35699999999994 g/mol | RDKit | |
| 204.357 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9295 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | C1=C2C(C)(C)C3CCC2(C3)C(C)(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CQUAYTJDLQBXCQ-NHYWBVRUSA-N | CAS Common Chemistry |
| Name | (-)-Isolongifolene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.5591000000000035 | RDKit |
| 4.5591 | RDKit | |
| 5.0 | chempirical lib | |
| Molar Refractivity | 64.65300000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 204.187800768 g/mol | RDKit |
| Boiling Point | 107 °C @ 7 Torr | CAS Common Chemistry |
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
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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.
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MW = 204.36 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24.
