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(S)-Citronellal
CAS: 5949-05-3 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5949-05-3
Molecular Formula:
C10H18O
Molecular Weight:
154.25300000000001 g/mol
Names and Synonyms:
(S)-Citronellal
6-Octenal, 3,7-dimethyl-, (3S)-
6-Octenal, 3,7-dimethyl-, (-)-
6-Octenal, 3,7-dimethyl-, (S)-
(3S)-3,7-Dimethyl-6-octenal
(-)-Citronellal
(S)-Citronellal
L-Citronellal
S-(-)-Citronellal
(S)-(-)-3,7-Dimethyl-6-octenal
l-Citronellal
(-)-β-Citronellal
(-)-(S)-Citronellal
L-(-)-Citronellal
(3S)-3,7-Dimethyloct-6-enal
(S)-3,7-Dimethyloct-6-enal
(3S)-3,7-Dimethyloct-6-enal
Identifiers:
SMILES:
CC(C)=CCC[C@H](C)CC=O
InChI:
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.25 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database | |
| cas-canonical-smile | O=CCC(C)CCC=C(C)C | Legacy Database | |
| cas-density | 1.0123 g/cm3 @ Temp: 25.00 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=NEHNMFOYXAPHSD-JTQLQIEISA-N | Legacy Database | |
| cas-name | (S)-Citronellal | Legacy Database | |
| LogP | 2.9579000000000013 | RDKit | |
| Molecular | Molecular Weight | 154.25300000000001 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.135765196 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 5 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 48.51000000000003 | RDKit |
