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Molecule
Ethyl Linalool
CAS: 10339-55-6 · C11H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10339-55-6
- Molecular Formula
- C11H20O
- Molecular Mass
- 168.28 g/mol
Identifiers
CAS Registry Number
10339-55-6
SMILES
C=CC(C)(O)CCC=C(C)CC
InChI Key
KRLBLPBPZSSIGH-UHFFFAOYSA-N
InChI
InChI=1S/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3
Names and Synonyms
- Ethyl Linalool Synonym
- 1,6-Nonadien-3-ol, 3,7-dimethyl- Synonym
- 3,7-Dimethyl-1,6-nonadien-3-ol Synonym
- Methyllinalool Synonym
- Ethyl linalool Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.28 g/mol | CAS Common Chemistry |
| 168.27999999999997 g/mol | RDKit | |
| Canonical SMILES | OC(C=C)(C)CCC=C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KRLBLPBPZSSIGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl linalool | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.0599000000000016 | RDKit |
| 3.0599 | RDKit | |
| Molar Refractivity | 54.102800000000045 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 168.15141526 g/mol | RDKit |
| Boiling Point | 132 °C @ 86 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 168.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O.
