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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 Mass:
154.25 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
Key Properties
Boiling Point
47 °C @ Press: 1 Torr
CAS Common Chemistry
Density
0.86 g/cm³
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 | 154.25 g/mol | CAS Common Chemistry |
| 154.25300000000001 g/mol | RDKit | |
| 154.135765196 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8573 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Citronellal | CAS Common Chemistry |
| Boiling Point | 47 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CCC(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NEHNMFOYXAPHSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Citronellal | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9579000000000013 | RDKit |
| Molar Refractivity | 48.51000000000003 | RDKit |
