Citronellyl phenylacetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Citronellyl phenylacetate |
| CAS number | 139-70-8 |
| COE number | 2157 |
| JECFA number | 1021 |
| Flavouring type | substances |
| FL No. | 09.785 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8767 |
| IUPAC Name | 3,7-dimethyloct-6-enyl 2-phenylacetate |
| InChI | InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3 |
| InChI Key | CVJBFMVLVJZZMM-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCC=C(C)C)CCOC(=O)CC1=CC=CC=C1 |
| Molecular Formula | C18H26O2 |
| Wikipedia | citronellyl phenylacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 274.404 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| Complexity | 297.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 w A A A A A A A A A A A B A A A A G g A A A A A A D Q C g m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A E A A I g I I D K A F R C C I A A k w A E I i A e I y K C 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 | 274.193 |
| Exact Mass | 274.193 |
| XLogP3 | None |
| XLogP3-AA | 5.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.9309 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.7528 |
| P-glycoprotein Substrate | Non-substrate | 0.5221 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7557 |
| Non-inhibitor | 0.6809 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7664 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6358 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8513 |
| CYP450 2D6 Substrate | Non-substrate | 0.8757 |
| CYP450 3A4 Substrate | Substrate | 0.5693 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6364 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8739 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7507 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8606 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5704 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8269 |
| Non-inhibitor | 0.8039 | |
| AMES Toxicity | Non AMES toxic | 0.9091 |
| Carcinogens | Non-carcinogens | 0.6926 |
| Fish Toxicity | High FHMT | 0.9893 |
| Tetrahymena Pyriformis Toxicity | High TPT | 1.0000 |
| Honey Bee Toxicity | High HBT | 0.8052 |
| Biodegradation | Ready biodegradable | 0.8957 |
| Acute Oral Toxicity | III | 0.8525 |
| Carcinogenicity (Three-class) | Non-required | 0.5204 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.2729 | LogS |
| Caco-2 Permeability | 1.4989 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7568 | LD50, mol/kg |
| Fish Toxicity | -0.1534 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.3889 | 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 | Aromatic homomonocyclic compounds |
| Substituents | Fatty alcohol ester - Monoterpenoid - Monocyclic monoterpenoid - Aromatic monoterpenoid - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic 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