RHODINYL ISOBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | RHODINYL ISOBUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 138-23-8 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61085 |
| IUPAC Name | 3,7-dimethyloct-7-enyl 2-methylpropanoate |
| InChI | InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3 |
| InChI Key | KHCGLDOOFYZQKU-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)OCCC(C)CCCC(=C)C |
| Molecular Formula | C14H26O2 |
| Wikipedia | (+/-)-<a class="pubchem-internal-link CID-61085" href="https://pubchem.ncbi.nlm.nih.gov/compound/rhodinyl%20isobutyrate">rhodinyl isobutyrate</a> |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 226.36 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| Complexity | 219.0 |
| 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 g D S C A A A A A A g A A A A A A E A A A g A A A I A A Q A C A A A E g A A A A A G A w O A 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 | 226.193 |
| Exact Mass | 226.193 |
| XLogP3 | None |
| XLogP3-AA | 5.1 |
| 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+ | 0.9412 |
| Human Intestinal Absorption | HIA+ | 0.9813 |
| Caco-2 Permeability | Caco2+ | 0.6706 |
| P-glycoprotein Substrate | Non-substrate | 0.6141 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6685 |
| Non-inhibitor | 0.6609 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8326 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6082 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8856 |
| CYP450 2D6 Substrate | Non-substrate | 0.8753 |
| CYP450 3A4 Substrate | Substrate | 0.5372 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7282 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8979 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9429 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8645 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8977 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7975 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8748 |
| Non-inhibitor | 0.8858 | |
| AMES Toxicity | Non AMES toxic | 0.9313 |
| Carcinogens | Carcinogens | 0.5299 |
| Fish Toxicity | High FHMT | 0.9880 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9982 |
| Honey Bee Toxicity | High HBT | 0.8448 |
| Biodegradation | Ready biodegradable | 0.9420 |
| Acute Oral Toxicity | III | 0.7281 |
| Carcinogenicity (Three-class) | Non-required | 0.5268 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8417 | LogS |
| Caco-2 Permeability | 1.2069 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6298 | LD50, mol/kg |
| Fish Toxicity | 0.0473 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3390 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - 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 fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire