Citronellol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Citronellol |
| CAS number | 106-22-9 |
| COE number | 59 |
| JECFA number | 1219 |
| Flavouring type | substances |
| FL No. | 02.011 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 90%; secondary components 5-8% di-unsaturated and saturated C10 alcohols, 1% citronellyl acetate, 1% citronellal |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8842 |
| IUPAC Name | 3,7-dimethyloct-6-en-1-ol |
| InChI | InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 |
| InChI Key | QMVPMAAFGQKVCJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCC=C(C)C)CCO |
| Molecular Formula | C10H20O |
| Wikipedia | (+/-)-β-citronellol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.269 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 112.0 |
| 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 C A A A D Q C g g A I C A A A A A g C A A i B C A A A A A A A g A A A A C A A A A A g A E A I A A Q A A Q A A E g A A I A A O A Q 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 | 20.2 |
| Monoisotopic Mass | 156.151 |
| Exact Mass | 156.151 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| 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+ | 0.9409 |
| Human Intestinal Absorption | HIA+ | 0.9850 |
| Caco-2 Permeability | Caco2+ | 0.6709 |
| P-glycoprotein Substrate | Non-substrate | 0.5343 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8502 |
| Non-inhibitor | 0.8140 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8538 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6293 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8002 |
| CYP450 2D6 Substrate | Non-substrate | 0.8282 |
| CYP450 3A4 Substrate | Non-substrate | 0.5117 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8752 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9229 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9167 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8881 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8489 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7847 |
| Non-inhibitor | 0.8003 | |
| AMES Toxicity | Non AMES toxic | 0.9251 |
| Carcinogens | Non-carcinogens | 0.5523 |
| Fish Toxicity | High FHMT | 0.8953 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9912 |
| Honey Bee Toxicity | High HBT | 0.8042 |
| Biodegradation | Ready biodegradable | 0.8805 |
| Acute Oral Toxicity | III | 0.8815 |
| Carcinogenicity (Three-class) | Non-required | 0.7015 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7804 | LogS |
| Caco-2 Permeability | 1.2582 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6244 | LD50, mol/kg |
| Fish Toxicity | 0.9105 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2943 | 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 - Fatty alcohol - Fatty acyl - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - 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