2-Pentyl-4-propyl-1, 3-oxathiane
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Pentyl-4-propyl-1, 3-oxathiane |
| CAS number | 59323-81-8 |
| Flavouring type | substances |
| FL No. | 16.114 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 58658352 |
| IUPAC Name | (1S,2R)-2-heptylcyclopropane-1-carboxylic acid |
| InChI | InChI=1S/C11H20O2/c1-2-3-4-5-6-7-9-8-10(9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/t9-,10+/m1/s1 |
| InChI Key | CEVYHFHDLQMAMS-ZJUUUORDSA-N |
| Canonical SMILES | CCCCCCCC1CC1C(=O)O |
| Molecular Formula | C11H20O2 |
| Wikipedia | cis-2-heptylcyclopropanecarboxylic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.279 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 166.0 |
| 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 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 G g A A C A A A D Q C A g A A C C A A A A g 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 A Q A A E A A A A A A G I y O 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 | 37.3 |
| Monoisotopic Mass | 184.146 |
| Exact Mass | 184.146 |
| XLogP3 | None |
| XLogP3-AA | 3.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9553 |
| Human Intestinal Absorption | HIA+ | 0.9899 |
| Caco-2 Permeability | Caco2+ | 0.8007 |
| P-glycoprotein Substrate | Non-substrate | 0.6463 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9646 |
| Non-inhibitor | 0.8856 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8965 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5770 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7827 |
| CYP450 2D6 Substrate | Non-substrate | 0.8876 |
| CYP450 3A4 Substrate | Non-substrate | 0.6877 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7892 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9286 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9068 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9225 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9296 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9317 |
| Non-inhibitor | 0.9255 | |
| AMES Toxicity | Non AMES toxic | 0.9726 |
| Carcinogens | Non-carcinogens | 0.7308 |
| Fish Toxicity | High FHMT | 0.9392 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9993 |
| Honey Bee Toxicity | High HBT | 0.6703 |
| Biodegradation | Ready biodegradable | 0.7108 |
| Acute Oral Toxicity | III | 0.5638 |
| Carcinogenicity (Three-class) | Non-required | 0.6157 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7571 | LogS |
| Caco-2 Permeability | 1.6233 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8206 | LD50, mol/kg |
| Fish Toxicity | 1.4664 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3737 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Cyclopropanecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cyclopropanecarboxylic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclopropanecarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - 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 cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane ring. |
From ClassyFire