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Molecule
L-Citronellol
CAS: 7540-51-4 · C10H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7540-51-4
- Molecular Formula
- C10H20O
- Molecular Mass
- 156.27 g/mol
Identifiers
CAS Registry Number
7540-51-4
SMILES
CC(C)=CCC[C@H](C)CCO
InChI Key
QMVPMAAFGQKVCJ-JTQLQIEISA-N
InChI
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1
Names and Synonyms
- L-Citronellol Common Name
- 6-Octen-1-ol, 3,7-dimethyl-, (3S)- Synonym
- 6-Octen-1-ol, 3,7-dimethyl-, (-)- Synonym
- 6-Octen-1-ol, 3,7-dimethyl-, (S)- Synonym
- (3S)-3,7-Dimethyl-6-octen-1-ol Synonym
- l-Citronellol Synonym
- (-)-Citronellol Synonym
- (S)-(-)-Citronellol Synonym
- (S)-Citronellol Synonym
- (S)-β-Citronellol Synonym
- (S)-(-)-β-Citronellol Synonym
- (-)-(S)-Citronellol Synonym
- (-)-β-Citronellol Synonym
- L-Citronellol Synonym
- (S)-3,7-Dimethyl-6-octen-1-ol Synonym
- (3S)-3,7-Dimethyloct-6-en-1-ol 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 | |
| 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/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QMVPMAAFGQKVCJ-JTQLQIEISA-N | CAS Common Chemistry |
| Name | L-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 |
| Boiling Point | 120 °C @ 16 Torr | 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.
