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Molecule
(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 Mass
- 154.25 g/mol
Identifiers
CAS Registry Number
5949-05-3
SMILES
CC(C)=CCC[C@H](C)CC=O
InChI Key
NEHNMFOYXAPHSD-JTQLQIEISA-N
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
Names and Synonyms
- (S)-Citronellal Synonym
- 6-Octenal, 3,7-dimethyl-, (3S)- Synonym
- 6-Octenal, 3,7-dimethyl-, (-)- Synonym
- 6-Octenal, 3,7-dimethyl-, (S)- Synonym
- (3S)-3,7-Dimethyl-6-octenal Synonym
- (-)-Citronellal Synonym
- (S)-Citronellal Synonym
- L-Citronellal Synonym
- S-(-)-Citronellal Synonym
- (S)-(-)-3,7-Dimethyl-6-octenal Synonym
- l-Citronellal Synonym
- (-)-β-Citronellal Synonym
- (-)-(S)-Citronellal Synonym
- L-(-)-Citronellal Synonym
- (3S)-3,7-Dimethyloct-6-enal Synonym
- (S)-3,7-Dimethyloct-6-enal Synonym
- (3S)-3,7-Dimethyloct-6-enal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.25300000000001 g/mol | RDKit | |
| 154.253 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0123 g/cm3 @ 25.00 °C | 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/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NEHNMFOYXAPHSD-JTQLQIEISA-N | CAS Common Chemistry |
| Name | (S)-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 |
| 2.9579 | RDKit | |
| 3.2 | chempirical lib | |
| Molar Refractivity | 48.51000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 154.135765196 g/mol | RDKit |
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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Quick conversion
MW = 154.25 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O.
