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Dihydrolinalool
CAS: 18479-51-1 | C10H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18479-51-1
Molecular Formula:
C10H20O
Molecular Mass:
156.27 g/mol
Names and Synonyms:
Dihydrolinalool
6-Octen-3-ol, 3,7-dimethyl-
3,7-Dimethyl-6-octen-3-ol
3,7-Dimethyl-6-octene-3-ol
2,6-Dimethyl-2-octen-6-ol
Dihydrolinalool
1,2-Dihydrolinalool
(±)-Dihydrolinalool
Identifiers:
SMILES:
CCC(C)(O)CCC=C(C)C
InChI:
InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3
Key Properties
Boiling Point
87 °C @ Press: 12 Torr
CAS Common Chemistry
Density
0.86 g/cm³
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 | 156.27 g/mol | CAS Common Chemistry |
| 156.26899999999998 g/mol | RDKit | |
| 156.15141526 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8573 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 87 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C)(CC)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JRTBBCBDKSRRCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dihydrolinalool | 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 | 2.8938000000000015 | RDKit |
| Molar Refractivity | 49.57980000000003 | RDKit |
