Neryl formate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Neryl formate |
| CAS number | 2142-94-1 |
| COE number | 2060 |
| JECFA number | 55 |
| Flavouring type | substances |
| FL No. | 09.212 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 90 %, secondary components 4-6% geraniol, 1-3% nerol and formate esters of citronellol, geraniol and rhodinol |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5354882 |
| IUPAC Name | [(2Z)-3,7-dimethylocta-2,6-dienyl] formate |
| InChI | InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7- |
| InChI Key | FQMZVFJYMPNUCT-XFFZJAGNSA-N |
| Canonical SMILES | CC(=CCCC(=CCOC=O)C)C |
| Molecular Formula | C11H18O2 |
| Wikipedia | neryl formate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.263 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 198.0 |
| 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 A 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 B A I A I Q A A E A A A g A A I I A 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 182.131 |
| Exact Mass | 182.131 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9398 |
| Human Intestinal Absorption | HIA+ | 0.9937 |
| Caco-2 Permeability | Caco2+ | 0.6681 |
| P-glycoprotein Substrate | Non-substrate | 0.6152 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7702 |
| Inhibitor | 0.5960 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8380 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6095 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8589 |
| CYP450 2D6 Substrate | Non-substrate | 0.8748 |
| CYP450 3A4 Substrate | Substrate | 0.5118 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7663 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8935 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9361 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8874 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9647 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7180 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8928 |
| Non-inhibitor | 0.8911 | |
| AMES Toxicity | Non AMES toxic | 0.9385 |
| Carcinogens | Carcinogens | 0.5219 |
| Fish Toxicity | High FHMT | 0.9733 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9980 |
| Honey Bee Toxicity | High HBT | 0.8605 |
| Biodegradation | Ready biodegradable | 0.9558 |
| Acute Oral Toxicity | III | 0.5909 |
| Carcinogenicity (Three-class) | Non-required | 0.5291 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6996 | LogS |
| Caco-2 Permeability | 1.2198 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5219 | LD50, mol/kg |
| Fish Toxicity | 0.2099 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0920 | 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