TERPINYL ISOVALERATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TERPINYL ISOVALERATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 1142-85-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 585911 |
| IUPAC Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoate |
| InChI | InChI=1S/C15H26O2/c1-11(2)10-14(16)17-15(4,5)13-8-6-12(3)7-9-13/h6,11,13H,7-10H2,1-5H3 |
| InChI Key | XRADSECIALQFFY-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC(CC1)C(C)(C)OC(=O)CC(C)C |
| Molecular Formula | C15H26O2 |
| Wikipedia | α-terpinyl isovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 238.371 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 300.0 |
| 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 g 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 U S A g A A 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 E A A A g A A B I A A Q A C A A A E g A A I A A O A w E A O g 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 | 238.193 |
| Exact Mass | 238.193 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9589 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.7414 |
| P-glycoprotein Substrate | Non-substrate | 0.5107 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6339 |
| Inhibitor | 0.6369 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8099 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6292 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8666 |
| CYP450 2D6 Substrate | Non-substrate | 0.9080 |
| CYP450 3A4 Substrate | Substrate | 0.6427 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7878 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8198 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9332 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6692 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8709 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7161 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8753 |
| Non-inhibitor | 0.8467 | |
| AMES Toxicity | Non AMES toxic | 0.9216 |
| Carcinogens | Non-carcinogens | 0.6436 |
| Fish Toxicity | High FHMT | 0.9222 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9991 |
| Honey Bee Toxicity | High HBT | 0.8721 |
| Biodegradation | Ready biodegradable | 0.6313 |
| Acute Oral Toxicity | III | 0.8121 |
| Carcinogenicity (Three-class) | Warning | 0.4944 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.5664 | LogS |
| Caco-2 Permeability | 1.4161 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6824 | LD50, mol/kg |
| Fish Toxicity | 0.3930 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6215 | 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 | Menthane monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
From ClassyFire