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3,7-Dimethyl-1-Octanol
CAS: 106-21-8 | C10H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-21-8
Molecular Formula:
C10H22O
Molecular Mass:
158.29 g/mol
Names and Synonyms:
3,7-Dimethyl-1-Octanol
1-Octanol, 3,7-dimethyl-
3,7-Dimethyl-1-octanol
Citronellol, dihydro-
Dihydrocitronellol
2,6-Dimethyl-8-octanol
Geraniol, perhydro-
Geraniol, tetrahydro-
Geraniol tetrahydride
Pelargol
Perhydrogeraniol
Tetrahydrogeraniol
3,7-Dimethyloctane-1-ol
(±)-3,7-Dimethyloctan-1-ol
NSC 18917
Identifiers:
SMILES:
CC(C)CCCC(C)CCO
InChI:
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
Key Properties
Boiling Point
115-120 °C @ Press: 15 Torr
CAS Common Chemistry
Density
0.85 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 | 158.29 g/mol | CAS Common Chemistry |
| 158.285 g/mol | RDKit | |
| 158.167065324 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.852 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 115-120 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCC(C)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PRNCMAKCNVRZFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,7-Dimethyl-1-octanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.831200000000002 | RDKit |
| Molar Refractivity | 49.555800000000026 | RDKit |
