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Citronellal
CAS: 106-23-0 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-23-0
Molecular Formula:
C10H18O
Molecular Weight:
154.25300000000001 g/mol
Names and Synonyms:
Citronellal
6-Octenal, 3,7-dimethyl-
3,7-Dimethyl-6-octenal
Citronellal
3,7-Dimethyloct-6-en-1-al
Rhodinal
β-Citronellal
2,3-Dihydrocitral
dl-Citronellal
(±)-Citronellal
NSC 46106
rac-Citronellal
2,6-Dimethylhept-5-enecarboxaldehyde
Rac-citronellal
Identifiers:
SMILES:
CC(C)=CCCC(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
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 |
|---|---|---|---|
| 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 |
| Physical Properties | LogP | 2.9579000000000013 | RDKit |
| molecular_mass | 154.25 g/mol | Legacy Database | |
| density | 0.86 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Citronellal | Legacy Database | |
| cas-boiling-point | 47 °C @ Press: 1 Torr | Legacy Database | |
| cas-canonical-smile | O=CCC(C)CCC=C(C)C | Legacy Database | |
| cas-density | 0.8573 g/cm3 @ Temp: 20 °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 | Legacy Database | |
| cas-inchi-key | InChIKey=NEHNMFOYXAPHSD-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Citronellal | Legacy Database | |
| wikipedia-name | Citronellal | Legacy Database | |
| Molar | Molar Refractivity | 48.51000000000003 | RDKit |
