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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 Weight:
152.237 g/mol
Names and Synonyms:
Citral
2,6-Octadienal, 3,7-dimethyl-
3,7-Dimethyl-2,6-octadienal
Citral
Lemsyn GB
3,7-Dimethyl-2,6-octadien-1-al
Lemarome N
NSC 6170
Citral PQ Extra
Identifiers:
SMILES:
CC(C)=CCCC(C)=CC=O
InChI:
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3
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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.24 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Citral | Legacy Database | |
| cas-boiling-point | 227 °C | Legacy Database | |
| cas-canonical-smile | O=CC=C(C)CCC=C(C)C | Legacy Database | |
| cas-density | 0.891-0.897 g/cm3 @ Temp: 15 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=WTEVQBCEXWBHNA-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | <-10 °C | Legacy Database | |
| cas-name | Citral | Legacy Database | |
| wikipedia-name | Citral | Legacy Database | |
| LogP | 2.878000000000001 | RDKit | |
| Molecular | Molecular Weight | 152.237 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.120115132 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 | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 48.48600000000003 | RDKit |
