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L-Citronellol
CAS: 7540-51-4 | C10H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7540-51-4
Molecular Formula:
C10H20O
Molecular Mass:
156.27 g/mol
Names and Synonyms:
L-Citronellol
6-Octen-1-ol, 3,7-dimethyl-, (3S)-
6-Octen-1-ol, 3,7-dimethyl-, (-)-
6-Octen-1-ol, 3,7-dimethyl-, (S)-
(3S)-3,7-Dimethyl-6-octen-1-ol
l-Citronellol
(-)-Citronellol
(S)-(-)-Citronellol
(S)-Citronellol
(S)-β-Citronellol
(S)-(-)-β-Citronellol
(-)-(S)-Citronellol
(-)-β-Citronellol
L-Citronellol
(S)-3,7-Dimethyl-6-octen-1-ol
(3S)-3,7-Dimethyloct-6-en-1-ol
Identifiers:
SMILES:
CC(C)=CCC[C@H](C)CCO
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
Key Properties
Boiling Point
120 °C @ Press: 16 Torr
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 | 156.27 g/mol | CAS Common Chemistry |
| 156.269 g/mol | RDKit | |
| 156.15141526 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 16 Torr | 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/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 |
| Molar Refractivity | 49.53180000000003 | RDKit |
