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3,7-Dimethyl-1,7-Octanediol
CAS: 107-74-4 | C10H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-74-4
Molecular Formula:
C10H22O2
Molecular Mass:
174.28 g/mol
Names and Synonyms:
3,7-Dimethyl-1,7-Octanediol
1,7-Octanediol, 3,7-dimethyl-
3,7-Dimethyl-1,7-octanediol
Hydroxycitronellol
Citronellol, hydroxy-
2,6-Dimethyl-2,8-octanediol
3,7-Dimethyloctan-1,7-diol
NSC 406140
NSC 67886
Hydroxyciol
Identifiers:
SMILES:
CC(CCO)CCCC(C)(C)O
InChI:
InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3
Key Properties
Boiling Point
265 °C
CAS Common Chemistry
Density
0.94 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 | 174.28 g/mol | CAS Common Chemistry |
| 174.284 g/mol | RDKit | |
| 174.161979944 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.935 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC(C)CCCC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FPCCDPXRNNVUOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,7-Dimethyl-1,7-octanediol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.9461 | RDKit |
| Molar Refractivity | 51.015600000000035 | RDKit |
