Lavandulyl acetate
General Information
| Chemical name | Lavandulyl acetate |
| CAS number | 25905-14-0 |
| Flavouring type | substances |
| FL No. | 09.612 |
| 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 | 30247 |
| IUPAC Name | (5-methyl-2-prop-1-en-2-ylhex-4-enyl) acetate |
| InChI | InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3 |
| InChI Key | HYNGAVZPWWXQIU-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CCC(COC(=O)C)C(=C)C)C |
| Molecular Formula | C12H20O2 |
| Wikipedia | (+/-)-lavandulyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 196.29 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 235.0 |
| 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 I C C A A A B A C I A i D S C 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 C A A A E w A A I A A I A A A A K 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 | 196.146 |
| Exact Mass | 196.146 |
| XLogP3 | None |
| XLogP3-AA | 3.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9136 |
| Human Intestinal Absorption | HIA+ | 0.9855 |
| Caco-2 Permeability | Caco2+ | 0.6509 |
| P-glycoprotein Substrate | Non-substrate | 0.6872 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7221 |
| Non-inhibitor | 0.8649 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8757 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6755 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8643 |
| CYP450 2D6 Substrate | Non-substrate | 0.8914 |
| CYP450 3A4 Substrate | Non-substrate | 0.5482 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8412 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9141 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9368 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8609 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9312 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7377 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9674 |
| Non-inhibitor | 0.9672 | |
| AMES Toxicity | Non AMES toxic | 0.8410 |
| Carcinogens | Carcinogens | 0.6852 |
| Fish Toxicity | High FHMT | 0.9708 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9400 |
| Honey Bee Toxicity | High HBT | 0.9087 |
| Biodegradation | Ready biodegradable | 0.8564 |
| Acute Oral Toxicity | IV | 0.4362 |
| Carcinogenicity (Three-class) | Non-required | 0.6073 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4830 | LogS |
| Caco-2 Permeability | 1.3679 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5826 | LD50, mol/kg |
| Fish Toxicity | 0.1679 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1286 | 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 - 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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire