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(-)-Linalool
CAS: 126-91-0 | C10H18O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
126-91-0
Molecular Formula:
C10H18O
Molecular Mass:
154.25 g/mol
Names and Synonyms:
(-)-Linalool
1,6-Octadien-3-ol, 3,7-dimethyl-, (3R)-
1,6-Octadien-3-ol, 3,7-dimethyl-, (R)-(-)-
1,6-Octadien-3-ol, 3,7-dimethyl-, (R)-
(3R)-3,7-Dimethyl-1,6-octadien-3-ol
(-)-3,7-Dimethyl-1,6-octadien-3-ol
Licareol
l-Licareol
l-Linalool
(R)-Linalool
(-)-Linalool
(3R)-(-)-Linalool
(R)-(-)-Linalool
(-)-(3R)-Linalool
(-)-Licareol
(3R)-Linalool
(-)-β-Linalool
(3R)-3,7-Dimethylocta-1,6-dien-3-ol
Identifiers:
SMILES:
C=C[C@](C)(O)CCC=C(C)C
InChI:
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1
Key Properties
Boiling Point
80 °C
CAS Common Chemistry
Density
0.87 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 | 154.25 g/mol | CAS Common Chemistry |
| 154.253 g/mol | RDKit | |
| 154.135765196 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8657 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 80 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CDOSHBSSFJOMGT-JTQLQIEISA-N | CAS Common Chemistry |
| Name | (-)-Linalool | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.6698000000000013 | RDKit |
| Molar Refractivity | 49.48580000000003 | RDKit |
