LINALYL BENZOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | LINALYL BENZOATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 126-64-7 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31353 |
| IUPAC Name | 3,7-dimethylocta-1,6-dien-3-yl benzoate |
| InChI | InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3 |
| InChI Key | BTJXBZZBBNNTOV-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1)C |
| Molecular Formula | C17H22O2 |
| Wikipedia | linalyl benzoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 258.361 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 333.0 |
| 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 E S A m A A y C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i C M Q A k w A E I q Y e I y C 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 | 258.162 |
| Exact Mass | 258.162 |
| XLogP3 | None |
| XLogP3-AA | 5.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9567 |
| Human Intestinal Absorption | HIA+ | 0.9893 |
| Caco-2 Permeability | Caco2+ | 0.7620 |
| P-glycoprotein Substrate | Substrate | 0.5137 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5626 |
| Non-inhibitor | 0.6258 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8133 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6076 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8613 |
| CYP450 2D6 Substrate | Non-substrate | 0.9020 |
| CYP450 3A4 Substrate | Substrate | 0.6585 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6367 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7842 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8753 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5193 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5858 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5764 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9204 |
| Non-inhibitor | 0.8927 | |
| AMES Toxicity | Non AMES toxic | 0.9446 |
| Carcinogens | Non-carcinogens | 0.6138 |
| Fish Toxicity | High FHMT | 0.9660 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9985 |
| Honey Bee Toxicity | High HBT | 0.8515 |
| Biodegradation | Ready biodegradable | 0.6986 |
| Acute Oral Toxicity | III | 0.7814 |
| Carcinogenicity (Three-class) | Warning | 0.4816 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2123 | LogS |
| Caco-2 Permeability | 1.6155 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6765 | LD50, mol/kg |
| Fish Toxicity | 0.3558 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3636 | 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 | Aromatic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic monoterpenoid - Benzoate ester - Aromatic monoterpenoid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
From ClassyFire