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Bisabolol
CAS: 23089-26-1 | C15H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23089-26-1
Molecular Formula:
C15H26O
Molecular Mass:
222.37 g/mol
Names and Synonyms:
Bisabolol
3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1-yl)-, (αS,1S)-
5-Hepten-2-ol, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-, (-)-
3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-pentenyl)-, [S-(R*,R*)]-
3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-pentenyl)-, (αS,1S)-
(αS,1S)-α,4-Dimethyl-α-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-methanol
(-)-α-Bisabolol
Levomenol
l-α-Bisabolol
α-Bisabolol, (-)-
(-)-(1′S,2S)-α-Bisabolol
α-(-)-Bisabolol
(-)-(4S,8S)-α-Bisabolol
Kamillosan
Identifiers:
SMILES:
CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1
InChI:
InChI=1S/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+/m1/s1
Key Properties
Boiling Point
153 °C @ Press: 12 Torr
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999996 g/mol | RDKit | |
| 222.198365452 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9211 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bisabolol | CAS Common Chemistry |
| Boiling Point | 153 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C)(CCC=C(C)C)C1CC=C(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/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+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RGZSQWQPBWRIAQ-CABCVRRESA-N | CAS Common Chemistry |
| Name | (-)-α-Bisabolol | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 70.38680000000005 | RDKit |
