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Molecule
Bisabolol
CAS: 515-69-5 · C15H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 515-69-5
- Molecular Formula
- C15H26O
- Molecular Mass
- 222.37 g/mol
Identifiers
CAS Registry Number
515-69-5
SMILES
CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1
InChI Key
RGZSQWQPBWRIAQ-PVRQQBJHNA-N
InChI
InChI=1/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/s2
Names and Synonyms
- Bisabolol Common Name
- 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1-yl)-, (αR,1R)-rel- Synonym
- 5-Hepten-2-ol, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)- Synonym
- 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-pentenyl)-, (R*,R*)- Synonym
- 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-pentenyl)-, (αR,1R)-rel- Synonym
- rel-(αR,1R)-α,4-Dimethyl-α-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-methanol Synonym
- α-Bisabolol Synonym
- Bisabolol Synonym
- dl-α-Bisabolol Synonym
- Dragosantol Synonym
- (±)-α-Bisabolol Synonym
- Hydagen B Synonym
- Camilol Synonym
- Dragosantol 100 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999996 g/mol | RDKit | |
| 222.372 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9216 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 156 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)(CCC=C(C)C)C1CC=C(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=RGZSQWQPBWRIAQ-PVRQQBJHNA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Bisabolol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.2302000000000035 | RDKit |
| 4.2302 | RDKit | |
| Molar Refractivity | 70.38680000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 222.198365452 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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MW = 222.37 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H26O.
