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Molecule
Citral
CAS: 5392-40-5 · C10H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5392-40-5
- Molecular Formula
- C10H16O
- Molecular Mass
- 152.24 g/mol
Identifiers
CAS Registry Number
5392-40-5
SMILES
CC(C)=CCCC(C)=CC=O
InChI Key
WTEVQBCEXWBHNA-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3
Names and Synonyms
- Citral Synonym
- 2,6-Octadienal, 3,7-dimethyl- Synonym
- 3,7-Dimethyl-2,6-octadienal Synonym
- Citral Synonym
- Lemsyn GB Synonym
- 3,7-Dimethyl-2,6-octadien-1-al Synonym
- Lemarome N Synonym
- NSC 6170 Synonym
- Citral PQ Extra Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.24 g/mol | CAS Common Chemistry |
| 152.237 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Citral | CAS Common Chemistry |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WTEVQBCEXWBHNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-10 °C | CAS Common Chemistry |
| Name | Citral | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.878000000000001 | RDKit |
| 2.878 | RDKit | |
| 2.84 | chempirical lib | |
| Molar Refractivity | 48.48600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 152.120115132 g/mol | RDKit |
| Density | 0.891-0.897 g/cm3 @ 15 °C | CAS Common Chemistry |
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
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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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MW = 152.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16O.
