Citral Details
:
IUPAC Name
(2E)-3,7-dimethylocta-2,6-dienal
:Chemical Class
Aldehyde
:CAS Registry Number
141-27-5; 5
:Description
Citral is an acyclic monoterpenoid aldehyde consisting of two geometrical isomers, geranial (citral A, trans-citral, or the E-isomer) and neral (citral B, cis-citral, or the Z-isomer). Isomer geraniol has a lemon-like smell, and isomer neral has a less intense and sweeter lemon-like smell. Found in Pelargonium crispum, Cymbopogon citratus and limon. Citral is a key component of essential
:Fragrance Type
Strong lemon odor; Pale yellow liquid with a strong odor of lemon (Merck Index)
Physical and Chemical properties
| PUBCHEM ID | 638011 |
| Molecular Weight (g/mol) | 152.23 g/mol |
| Molecular Formula | C10H16O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | (2E)-3,7-dimethylocta-2,6-dienal |
| Canonical SMILES | SMILES: CC(=CCC/C(=C/C=O)/C)C |
| PUBCHEM IUPAC INCHIKEY | WTEVQBCEXWBHNA-JXMROGBWSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.932 |
Absorption and Metabolism information
| XLOGP3 AA | 3 |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.19 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.36629 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | ALDH1A2,RDH16,ALDH9A1,PPARG,PPARA,GSTA2,PTGS2,CSN1S1 |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
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