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Molecule
Template Talk:Chembox/Archive 11
CAS: 78-70-6 · C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-70-6
- Molecular Formula
- C10H18O
- Molecular Mass
- 154.25 g/mol
Identifiers
CAS Registry Number
78-70-6
SMILES
C=CC(C)(O)CCC=C(C)C
InChI Key
CDOSHBSSFJOMGT-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
Names and Synonyms
- Template Talk:Chembox/Archive 11 Common Name
- 1,6-Octadien-3-ol, 3,7-dimethyl- Synonym
- 3,7-Dimethyl-1,6-octadien-3-ol Synonym
- 2,6-Dimethyl-2,7-octadien-6-ol Synonym
- Linalol Synonym
- Linalool Synonym
- Linalyl alcohol Synonym
- β-Linalool Synonym
- 3,7-Dimethyl-1,6-octadiene-3-ol Synonym
- Linanool Synonym
- dl-Linalool Synonym
- (±)-Linalool Synonym
- NSC 3789 Synonym
- L 260-2 Synonym
- 2-Methyl-1-prenyl-3-buten-2-ol Synonym
- 3,7-Dimethyl-3-hydroxy-1,6-octadiene Synonym
- 3,7-Dimethyl-3-ol-1,6-octadiene Synonym
- Phantol 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Template_talk:Chembox/Archive_11 | CAS Common Chemistry |
| Boiling Point | 195-199 °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 | CAS Common Chemistry |
| InChI Key | InChIKey=CDOSHBSSFJOMGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | 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 |
| Density | 0.858-0.868 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 154.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O.
