(+/-)-2-(5-METHYL-5-VINYLTETRAHYDROFURAN-2-YL)PROPIONALDEHYDE
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | LILAC ALDEHYDE |
| Chemical Names: | 2-(5-METHYL-5-VINYL-TETRAHYDROFURAN-2-YL)PROPIONALDEHYDE |
| CAS number: | 51685-39-3 |
| JECFA number: | 1457 |
| FEMA number: | 4058 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | RS 952-JECFA 69/152 |
| Tox Monograph: | FAS 60-JECFA 69/629 |
| Specification: | FAO JECFA Monographs 5/135 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 155007 |
| IUPAC Name | 2-(5-ethenyl-5-methyloxolan-2-yl)propanal |
| InChI | InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3 |
| InChI Key | YPZQHCLBLRWNMJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C=O)C1CCC(O1)(C)C=C |
| Molecular Formula | C10H16O2 |
| Wikipedia | lilac aldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.236 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 188.0 |
| 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 S 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 A A A A D V S g g A I C A A A A B A C I A C h S g A A A A A A g A A A I A A E A A A g A B B Y A I A A C A A A E o A A A I A G I y F C 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 168.115 |
| Exact Mass | 168.115 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9956 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6843 |
| P-glycoprotein Substrate | Non-substrate | 0.6568 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6949 |
| Non-inhibitor | 0.7646 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8352 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3824 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8433 |
| CYP450 2D6 Substrate | Non-substrate | 0.8599 |
| CYP450 3A4 Substrate | Non-substrate | 0.5133 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8612 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9436 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6885 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8377 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8677 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9476 |
| Non-inhibitor | 0.9521 | |
| AMES Toxicity | Non AMES toxic | 0.9536 |
| Carcinogens | Non-carcinogens | 0.6877 |
| Fish Toxicity | High FHMT | 0.6365 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7670 |
| Honey Bee Toxicity | High HBT | 0.7605 |
| Biodegradation | Ready biodegradable | 0.6145 |
| Acute Oral Toxicity | III | 0.7834 |
| Carcinogenicity (Three-class) | Non-required | 0.5059 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9152 | LogS |
| Caco-2 Permeability | 1.6584 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9914 | LD50, mol/kg |
| Fish Toxicity | 1.5901 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1795 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire