(+/-)HEPTAN-2-YL BUTYRATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | BUTANOIC ACID, 1-METHYLHEXYL ESTER |
| Chemical Names: | 1-METHYLHEXYL BUTYRATE |
| CAS number: | 39026-94-3 |
| JECFA number: | 1144 |
| FEMA number: | 3981 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/102 |
| Tox Monograph: | FAS 50-JECFA 59/371 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/76 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 529496 |
| IUPAC Name | heptan-2-yl butanoate |
| InChI | InChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3 |
| InChI Key | GTKUPJHQSAPWLL-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(C)OC(=O)CCC |
| Molecular Formula | C11H22O2 |
| Wikipedia | 2-heptyl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 186.295 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 132.0 |
| 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 C B S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G A w 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 186.162 |
| Exact Mass | 186.162 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9847 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.8136 |
| P-glycoprotein Substrate | Non-substrate | 0.7100 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7900 |
| Non-inhibitor | 0.5613 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9015 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4389 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8614 |
| CYP450 2D6 Substrate | Non-substrate | 0.8853 |
| CYP450 3A4 Substrate | Non-substrate | 0.5932 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5129 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8997 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9345 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9074 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9505 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8440 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8732 |
| Non-inhibitor | 0.7991 | |
| AMES Toxicity | Non AMES toxic | 0.9646 |
| Carcinogens | Carcinogens | 0.6585 |
| Fish Toxicity | High FHMT | 0.8227 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9540 |
| Honey Bee Toxicity | High HBT | 0.8130 |
| Biodegradation | Ready biodegradable | 0.8807 |
| Acute Oral Toxicity | III | 0.9032 |
| Carcinogenicity (Three-class) | Non-required | 0.6615 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1779 | LogS |
| Caco-2 Permeability | 1.1736 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7865 | LD50, mol/kg |
| Fish Toxicity | 1.0200 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0296 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid 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 acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire