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Molecule
3,7-Dimethyl-1-Octanol
CAS: 106-21-8 · C10H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-21-8
- Molecular Formula
- C10H22O
- Molecular Mass
- 158.29 g/mol
Identifiers
CAS Registry Number
106-21-8
SMILES
CC(C)CCCC(C)CCO
InChI Key
PRNCMAKCNVRZFX-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
Names and Synonyms
- 3,7-Dimethyl-1-Octanol Synonym
- 1-Octanol, 3,7-dimethyl- Synonym
- 3,7-Dimethyl-1-octanol Synonym
- Citronellol, dihydro- Synonym
- Dihydrocitronellol Synonym
- 2,6-Dimethyl-8-octanol Synonym
- Geraniol, perhydro- Synonym
- Geraniol, tetrahydro- Synonym
- Geraniol tetrahydride Synonym
- Pelargol Synonym
- Perhydrogeraniol Synonym
- Tetrahydrogeraniol Synonym
- 3,7-Dimethyloctane-1-ol Synonym
- (±)-3,7-Dimethyloctan-1-ol Synonym
- NSC 18917 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.29 g/mol | CAS Common Chemistry |
| 158.285 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.852 g/cm3 @ 18 °C | 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 |
| 2.8312 | RDKit | |
| Molar Refractivity | 49.555800000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.167065324 g/mol | RDKit |
| Boiling Point | 115-120 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 158.29 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22O.
