3-(Hydroxymethyl)octan-2-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-(Hydroxymethyl)octan-2-one |
| CAS number | 59191-78-5 |
| COE number | 11113 |
| JECFA number | 1839 |
| Flavouring type | substances |
| FL No. | 07.097 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 90%; secondary component 7% 3-methylene-2-octanone |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62148 |
| IUPAC Name | 3-(hydroxymethyl)octan-2-one |
| InChI | InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3 |
| InChI Key | XLFYWCDNLLZTIW-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(CO)C(=O)C |
| Molecular Formula | C9H18O2 |
| Wikipedia | 3-(hydroxymethyl)-2-octanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.241 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 110.0 |
| 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 D Q S g g A I C A A A A A g A I A I A Q A A A A A A A A A A A A A A E A A A A A E B Y A A A A A Q A A E I 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 | 158.131 |
| Exact Mass | 158.131 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9718 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7829 |
| P-glycoprotein Substrate | Non-substrate | 0.6573 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9216 |
| Inhibitor | 0.5259 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8433 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6512 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8424 |
| CYP450 2D6 Substrate | Non-substrate | 0.8482 |
| CYP450 3A4 Substrate | Non-substrate | 0.6583 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5666 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7864 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8149 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8587 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9093 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8335 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9152 |
| Non-inhibitor | 0.8132 | |
| AMES Toxicity | Non AMES toxic | 0.9653 |
| Carcinogens | Carcinogens | 0.5196 |
| Fish Toxicity | High FHMT | 0.6373 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9870 |
| Honey Bee Toxicity | High HBT | 0.7114 |
| Biodegradation | Ready biodegradable | 0.9669 |
| Acute Oral Toxicity | III | 0.5765 |
| Carcinogenicity (Three-class) | Non-required | 0.6876 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8802 | LogS |
| Caco-2 Permeability | 1.5296 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5930 | LD50, mol/kg |
| Fish Toxicity | 1.9495 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5246 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Beta-hydroxy ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire