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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 Weight:
154.253 g/mol
Names and Synonyms:
Template Talk:Chembox/Archive 11
Phantol
3,7-Dimethyl-3-ol-1,6-octadiene
3,7-Dimethyl-3-hydroxy-1,6-octadiene
2-Methyl-1-prenyl-3-buten-2-ol
L 260-2
NSC 3789
(±)-Linalool
dl-Linalool
Linanool
3,7-Dimethyl-1,6-octadiene-3-ol
β-Linalool
Linalyl alcohol
Linalool
Linalol
2,6-Dimethyl-2,7-octadien-6-ol
3,7-Dimethyl-1,6-octadien-3-ol
1,6-Octadien-3-ol, 3,7-dimethyl-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.253 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.135765196 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Physical Properties | LogP | 2.6698000000000013 | RDKit |
| molecular_mass | 154.25 g/mol | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Template_talk:Chembox/Archive_11 | Legacy Database | |
| cas-boiling-point | 195-199 °C | Legacy Database | |
| cas-canonical-smile | OC(C=C)(C)CCC=C(C)C | Legacy Database | |
| cas-density | 0.858-0.868 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 | Legacy Database | |
| cas-inchi-key | InChIKey=CDOSHBSSFJOMGT-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | <25 °C | Legacy Database | |
| cas-name | (±)-Linalool | Legacy Database | |
| wikipedia-name | Template talk:Chembox/Archive 11 | Legacy Database | |
| Molar | Molar Refractivity | 49.48580000000003 | RDKit |
