Citronellyl formate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Citronellyl formate |
| CAS number | 105-85-1 |
| COE number | 345 |
| JECFA number | 53 |
| Flavouring type | substances |
| FL No. | 09.078 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 90 %; secondary component 5-10% citronellol |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7778 |
| IUPAC Name | 3,7-dimethyloct-6-enyl formate |
| InChI | InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3 |
| InChI Key | DZNVIZQPWLDQHI-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCC=C(C)C)CCOC=O |
| Molecular Formula | C11H20O2 |
| Wikipedia | citronellyl formate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.279 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 158.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 M C C A A A B A C I A i B C i A A A A A A g A A A A C A A A A A g A A A I A A Q A A A 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 | 26.3 |
| Monoisotopic Mass | 184.146 |
| Exact Mass | 184.146 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9453 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.6858 |
| P-glycoprotein Substrate | Non-substrate | 0.6206 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7619 |
| Non-inhibitor | 0.6583 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8414 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6356 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8653 |
| CYP450 2D6 Substrate | Non-substrate | 0.8801 |
| CYP450 3A4 Substrate | Substrate | 0.5378 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7506 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9170 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9447 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8966 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9476 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7726 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8748 |
| Non-inhibitor | 0.8741 | |
| AMES Toxicity | Non AMES toxic | 0.9238 |
| Carcinogens | Carcinogens | 0.5194 |
| Fish Toxicity | High FHMT | 0.9495 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9991 |
| Honey Bee Toxicity | High HBT | 0.8498 |
| Biodegradation | Ready biodegradable | 0.9531 |
| Acute Oral Toxicity | III | 0.5637 |
| Carcinogenicity (Three-class) | Non-required | 0.5357 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9029 | LogS |
| Caco-2 Permeability | 1.2074 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6174 | LD50, mol/kg |
| Fish Toxicity | 0.3182 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1047 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - Monoterpenoid - Acyclic monoterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire