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Molecule
Citronellol
CAS: 106-22-9 · C10H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-22-9
- Molecular Formula
- C10H20O
- Molecular Mass
- 156.27 g/mol
Identifiers
CAS Registry Number
106-22-9
SMILES
CC(C)=CCCC(C)CCO
InChI Key
QMVPMAAFGQKVCJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
Names and Synonyms
- Citronellol Synonym
- 6-Octen-1-ol, 3,7-dimethyl- Synonym
- 3,7-Dimethyl-6-octen-1-ol Synonym
- Citronellol Synonym
- Rodinol Synonym
- β-Citronellol Synonym
- 2,6-Dimethyl-2-octen-8-ol Synonym
- Cephrol Synonym
- 2,3-Dihydrogeraniol Synonym
- (±)-3,7-Dimethyl-6-octen-1-ol Synonym
- (±)-Citronellol Synonym
- dl-Citronellol Synonym
- (±)-β-Citronellol Synonym
- DL-Citronellol Synonym
- Dihydrogeraniol Synonym
- Citronellol 950 Synonym
- NSC 8779 Synonym
- Citronellol AJ Synonym
- 1-Hydroxy-3,7-dimethyl-6-octene Synonym
- NCCF 3000 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.27 g/mol | CAS Common Chemistry |
| 156.269 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Citronellol | CAS Common Chemistry |
| Boiling Point | 224.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QMVPMAAFGQKVCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Citronellol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.751300000000001 | RDKit |
| 2.7513 | RDKit | |
| Molar Refractivity | 49.53180000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 156.15141526 g/mol | RDKit |
| Density | 0.867-0.869 g/cm3 @ 10 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 156.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O.
