alpha-Pentylcinnamaldehyde dimethyl acetal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | alpha-Pentylcinnamaldehyde dimethyl acetal |
| CAS number | 91-87-2 |
| COE number | 47 |
| JECFA number | 681 |
| Flavouring type | substances |
| FL No. | 06.013 |
| 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 | 6005821 |
| IUPAC Name | [(E)-2-(dimethoxymethyl)hept-1-enyl]benzene |
| InChI | InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3/b15-13+ |
| InChI Key | QCHZKUPVENJLAW-FYWRMAATSA-N |
| Canonical SMILES | CCCCCC(=CC1=CC=CC=C1)C(OC)OC |
| Molecular Formula | C16H24O2 |
| Wikipedia | (E)-α-amylcinnamaldehyde dimethyl acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 248.366 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 225.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 J C K A M R C g M A A k g A A I q A e A w C 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 | 248.178 |
| Exact Mass | 248.178 |
| XLogP3 | None |
| XLogP3-AA | 4.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9274 |
| Human Intestinal Absorption | HIA+ | 0.9945 |
| Caco-2 Permeability | Caco2+ | 0.7819 |
| P-glycoprotein Substrate | Non-substrate | 0.5159 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6761 |
| Non-inhibitor | 0.5885 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8452 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4568 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8532 |
| CYP450 2D6 Substrate | Non-substrate | 0.8462 |
| CYP450 3A4 Substrate | Non-substrate | 0.5129 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7002 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8831 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8846 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6976 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8670 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6371 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7509 |
| Non-inhibitor | 0.8324 | |
| AMES Toxicity | Non AMES toxic | 0.8757 |
| Carcinogens | Non-carcinogens | 0.6478 |
| Fish Toxicity | High FHMT | 0.9383 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9985 |
| Honey Bee Toxicity | High HBT | 0.8403 |
| Biodegradation | Ready biodegradable | 0.7670 |
| Acute Oral Toxicity | III | 0.9376 |
| Carcinogenicity (Three-class) | Non-required | 0.5442 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6242 | LogS |
| Caco-2 Permeability | 1.5675 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7273 | LD50, mol/kg |
| Fish Toxicity | 0.6786 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8384 | 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