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Spathulenol
CAS: 6750-60-3 | C15H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6750-60-3
- Molecular Formula
- C15H24O
- Molecular Mass
- 220.36 g/mol
Identifiers
CAS Registry Number
6750-60-3
SMILES
C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C
InChI Key
FRMCCTDTYSRUBE-BGPZULBFSA-N
InChI
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1
Names and Synonyms
- Spathulenol Synonym
- 1H-Cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, (1aR,4aR,7S,7aR,7bR)- Synonym
- 1H-Cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, [1aR-(1aα,4aα,7β,7aβ,7bα)]- Synonym
- Spathulenol Synonym
- 1H-Cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene- Synonym
- (1aR,4aR,7S,7aR,7bR)-Decahydro-1,1,7-trimethyl-4-methylene-1H-cycloprop[e]azulen-7-ol Synonym
- Espatulenol Synonym
- (+)-Spathulenol Synonym
- spainulenol Synonym
- Sibachun Synonym
- (1AR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.36 g/mol | CAS Common Chemistry |
| 220.35599999999994 g/mol | RDKit | |
| 220.356 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Spathulenol | CAS Common Chemistry |
| Boiling Point | 284.7 °C | CAS Common Chemistry |
| Canonical SMILES | OC1(C)CCC2C(=C)CCC3C(C21)C3(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FRMCCTDTYSRUBE-BGPZULBFSA-N | CAS Common Chemistry |
| Name | Spathulenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.3858000000000024 | RDKit |
| 3.3858 | RDKit | |
| Molar Refractivity | 65.97280000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 220.182715388 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
Related
Related molecules
Other compounds with formula C15H24O.
