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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
Names and Synonyms:
Template Talk:Chembox/Archive 11
1,6-Octadien-3-ol, 3,7-dimethyl-
3,7-Dimethyl-1,6-octadien-3-ol
2,6-Dimethyl-2,7-octadien-6-ol
Linalol
Linalool
Linalyl alcohol
β-Linalool
3,7-Dimethyl-1,6-octadiene-3-ol
Linanool
dl-Linalool
(±)-Linalool
NSC 3789
L 260-2
2-Methyl-1-prenyl-3-buten-2-ol
3,7-Dimethyl-3-hydroxy-1,6-octadiene
3,7-Dimethyl-3-ol-1,6-octadiene
Phantol
Identifiers:
SMILES:
C=CC(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
Key Properties
Boiling Point
195-199 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.858-0.868 g/cm3 @ Temp: 25 °C
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 | |
| 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 |
| Density | 0.858-0.868 g/cm3 @ Temp: 25 °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 |
| Template talk:Chembox/Archive 11 | 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 |
