ACETALDEHYDE, BUTYL PHENETHYL ACETAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ACETALDEHYDE, BUTYL PHENETHYL ACETAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 64577-91-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62876 |
| IUPAC Name | 2-(1-butoxyethoxy)ethylbenzene |
| InChI | InChI=1S/C14H22O2/c1-3-4-11-15-13(2)16-12-10-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3 |
| InChI Key | JBEADRDKGADTFN-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(C)OCCC1=CC=CC=C1 |
| Molecular Formula | C14H22O2 |
| Wikipedia | acetaldehyde butyl phenethyl acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.328 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 153.0 |
| 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C w m A M y C I A A B A C A A i B C A A A C A A A g A A A I i A A A A I g Y I C K A E R C i I A A k w A E M i A e A w K 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 | 18.5 |
| Monoisotopic Mass | 222.162 |
| Exact Mass | 222.162 |
| XLogP3 | None |
| XLogP3-AA | 3.7 |
| 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+ | 0.9793 |
| Human Intestinal Absorption | HIA+ | 0.9936 |
| Caco-2 Permeability | Caco2+ | 0.8144 |
| P-glycoprotein Substrate | Non-substrate | 0.6649 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9121 |
| Non-inhibitor | 0.9445 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7572 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5031 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8649 |
| CYP450 2D6 Substrate | Non-substrate | 0.8390 |
| CYP450 3A4 Substrate | Non-substrate | 0.6524 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5563 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9062 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8668 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7680 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9012 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7285 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8280 |
| Non-inhibitor | 0.8320 | |
| AMES Toxicity | Non AMES toxic | 0.9203 |
| Carcinogens | Non-carcinogens | 0.5910 |
| Fish Toxicity | High FHMT | 0.8417 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9981 |
| Honey Bee Toxicity | High HBT | 0.6881 |
| Biodegradation | Ready biodegradable | 0.7308 |
| Acute Oral Toxicity | III | 0.8338 |
| Carcinogenicity (Three-class) | Non-required | 0.5671 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2949 | LogS |
| Caco-2 Permeability | 1.4868 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5890 | LD50, mol/kg |
| Fish Toxicity | 0.6205 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2336 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire