1,3-Nonanediol acetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1,3-Nonanediol acetate |
| CAS number | 1322-17-4 |
| COE number | 2075 |
| JECFA number | 605 |
| Flavouring type | substances |
| FL No. | 09.225 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 234237 |
| IUPAC Name | 3-hydroxynonyl acetate |
| InChI | InChI=1S/C11H22O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h11,13H,3-9H2,1-2H3 |
| InChI Key | RTYFAKSWXDNPPU-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC(CCOC(=O)C)O |
| Molecular Formula | C11H22O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 202.294 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 9 |
| Complexity | 146.0 |
| 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 C A A A C B S g g A I C C A A A B g A I A A C Q C A A A A A A A A A A A A A A A A A A A E A I A A A A C Q A A F A A A A A A G A w K 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 | 46.5 |
| Monoisotopic Mass | 202.157 |
| Exact Mass | 202.157 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9536 |
| Human Intestinal Absorption | HIA+ | 0.9892 |
| Caco-2 Permeability | Caco2+ | 0.7124 |
| P-glycoprotein Substrate | Non-substrate | 0.5428 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8695 |
| Non-inhibitor | 0.7470 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8825 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8463 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8644 |
| CYP450 2D6 Substrate | Non-substrate | 0.8826 |
| CYP450 3A4 Substrate | Non-substrate | 0.6058 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6550 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8446 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9153 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8801 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8963 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8714 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9632 |
| Non-inhibitor | 0.7878 | |
| AMES Toxicity | Non AMES toxic | 0.9504 |
| Carcinogens | Non-carcinogens | 0.6553 |
| Fish Toxicity | High FHMT | 0.7773 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9984 |
| Honey Bee Toxicity | High HBT | 0.7386 |
| Biodegradation | Ready biodegradable | 0.9373 |
| Acute Oral Toxicity | IV | 0.7010 |
| Carcinogenicity (Three-class) | Non-required | 0.6657 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3211 | LogS |
| Caco-2 Permeability | 1.1225 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3505 | LD50, mol/kg |
| Fish Toxicity | 1.7376 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0967 | 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 - Fatty alcohol - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - 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