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Molecule
(-)-Linalool
CAS: 126-91-0 · C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126-91-0
- Molecular Formula
- C10H18O
- Molecular Mass
- 154.25 g/mol
Identifiers
CAS Registry Number
126-91-0
SMILES
C=C[C@](C)(O)CCC=C(C)C
InChI Key
CDOSHBSSFJOMGT-JTQLQIEISA-N
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
Names and Synonyms
- (-)-Linalool Common Name
- 1,6-Octadien-3-ol, 3,7-dimethyl-, (3R)- Synonym
- 1,6-Octadien-3-ol, 3,7-dimethyl-, (R)-(-)- Synonym
- 1,6-Octadien-3-ol, 3,7-dimethyl-, (R)- Synonym
- (3R)-3,7-Dimethyl-1,6-octadien-3-ol Synonym
- (-)-3,7-Dimethyl-1,6-octadien-3-ol Synonym
- Licareol Synonym
- l-Licareol Synonym
- l-Linalool Synonym
- (R)-Linalool Synonym
- (-)-Linalool Synonym
- (3R)-(-)-Linalool Synonym
- (R)-(-)-Linalool Synonym
- (-)-(3R)-Linalool Synonym
- (-)-Licareol Synonym
- (3R)-Linalool Synonym
- (-)-β-Linalool Synonym
- (3R)-3,7-Dimethylocta-1,6-dien-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.253 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8657 g/cm3 @ 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 |
| 2.6698 | RDKit | |
| Molar Refractivity | 49.48580000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 154.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 154.25 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O.
