(3Z)-Hexenyl methyl carbonate
General Information
| Chemical name | (3Z)-Hexenyl methyl carbonate |
| CAS number | 67633-96-9 |
| Flavouring type | substances |
| FL No. | 09.838 |
| 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 | 5365699 |
| IUPAC Name | [(Z)-hex-3-enyl] methyl carbonate |
| InChI | InChI=1S/C8H14O3/c1-3-4-5-6-7-11-8(9)10-2/h4-5H,3,6-7H2,1-2H3/b5-4- |
| InChI Key | BLOXMGXSDAAJGX-PLNGDYQASA-N |
| Canonical SMILES | CCC=CCCOC(=O)OC |
| Molecular Formula | C8H14O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.197 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 129.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 C A C g g A I C C A A A B A C I A C B C C A A A A A A g A A A I C A A A A A g Q A A A A A Q A g A A A A Q A A M A 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 | 35.5 |
| Monoisotopic Mass | 158.094 |
| Exact Mass | 158.094 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9547 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6671 |
| P-glycoprotein Substrate | Non-substrate | 0.7145 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8167 |
| Non-inhibitor | 0.8263 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8787 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6537 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8779 |
| CYP450 2D6 Substrate | Non-substrate | 0.8811 |
| CYP450 3A4 Substrate | Non-substrate | 0.6035 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7087 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9420 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9339 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9368 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9364 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6792 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8091 |
| Non-inhibitor | 0.9098 | |
| AMES Toxicity | Non AMES toxic | 0.8032 |
| Carcinogens | Non-carcinogens | 0.5740 |
| Fish Toxicity | High FHMT | 0.8386 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9870 |
| Honey Bee Toxicity | High HBT | 0.8280 |
| Biodegradation | Ready biodegradable | 0.8087 |
| Acute Oral Toxicity | IV | 0.4904 |
| Carcinogenicity (Three-class) | Non-required | 0.6679 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5545 | LogS |
| Caco-2 Permeability | 1.0548 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5601 | LD50, mol/kg |
| Fish Toxicity | 1.1794 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3082 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic carbonic acids and derivatives |
| Subclass | Carbonic acid diesters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carbonic acid diesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbonic acid diester - 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 carbonic acid diesters. These are compounds comprising the carbonic acid diester functional group. |
From ClassyFire