TERPINYL BUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TERPINYL BUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 2153-28-8 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 578423 |
| IUPAC Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate |
| InChI | InChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3 |
| InChI Key | LWKWNIYBQLKBMQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OC(C)(C)C1CCC(=CC1)C |
| Molecular Formula | C14H24O2 |
| Wikipedia | α-terpinyl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.344 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 277.0 |
| 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 | 224.178 |
| Exact Mass | 224.178 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9574 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7381 |
| P-glycoprotein Substrate | Substrate | 0.5322 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5752 |
| Inhibitor | 0.5688 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8422 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5253 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8831 |
| CYP450 2D6 Substrate | Non-substrate | 0.9074 |
| CYP450 3A4 Substrate | Substrate | 0.6327 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7319 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7947 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9041 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6216 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8024 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5673 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8935 |
| Non-inhibitor | 0.8072 | |
| AMES Toxicity | Non AMES toxic | 0.9267 |
| Carcinogens | Non-carcinogens | 0.5916 |
| Fish Toxicity | High FHMT | 0.9325 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | High HBT | 0.8739 |
| Biodegradation | Ready biodegradable | 0.7069 |
| Acute Oral Toxicity | III | 0.7208 |
| Carcinogenicity (Three-class) | Warning | 0.4996 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.4688 | LogS |
| Caco-2 Permeability | 1.3981 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6399 | LD50, mol/kg |
| Fish Toxicity | 0.4690 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6781 | 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