CITRONELLAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2,3-DIHYDROCITRAL, 3,7-DIMETHYL-6-OCTENAL, RHODINAL |
| Chemical Names: | 3,7-DIMETHYL-6-OCTENAL |
| CAS number: | 106-23-0 |
| JECFA number: | 1220 |
| FEMA number: | 2307 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 922-JECFA 61/75 |
| Tox Monograph: | FAS 52-JECFA 61/289 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/112 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7794 |
| IUPAC Name | 3,7-dimethyloct-6-enal |
| InChI | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 |
| InChI Key | NEHNMFOYXAPHSD-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCC=C(C)C)CC=O |
| Molecular Formula | C10H18O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 132.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D Q C g g A I C A A A A A A C I A i h S g A A A A A A g A A A A C A E A A A g A A B I A A Q A A A A A A g A A I A A M I C A A O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9664 |
| Human Intestinal Absorption | HIA+ | 0.9905 |
| Caco-2 Permeability | Caco2+ | 0.7608 |
| P-glycoprotein Substrate | Non-substrate | 0.5629 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7259 |
| Non-inhibitor | 0.8013 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8798 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.5658 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8296 |
| CYP450 2D6 Substrate | Non-substrate | 0.8495 |
| CYP450 3A4 Substrate | Non-substrate | 0.5076 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6175 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9225 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9572 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9168 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9602 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7854 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8147 |
| Non-inhibitor | 0.8781 | |
| AMES Toxicity | Non AMES toxic | 0.9394 |
| Carcinogens | Carcinogens | 0.5685 |
| Fish Toxicity | High FHMT | 0.9043 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9969 |
| Honey Bee Toxicity | High HBT | 0.8170 |
| Biodegradation | Ready biodegradable | 0.8010 |
| Acute Oral Toxicity | III | 0.8060 |
| Carcinogenicity (Three-class) | Non-required | 0.5778 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4409 | LogS |
| Caco-2 Permeability | 1.5126 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7726 | LD50, mol/kg |
| Fish Toxicity | 0.6102 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3505 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic monoterpenoid - Medium-chain aldehyde - Alpha-hydrogen aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire