ISOVALERALDEHYDE DIETHYL ACETAL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 1,1-DIETHOXYISOPENTANE, 3-METHYLBUTANAL DIETHYL ACETAL |
| CAS number: | 3842-03-03 |
| JECFA number: | 1730 |
| FEMA number: | 4371 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 34645 |
| IUPAC Name | 5-methyl-2-prop-1-en-2-ylcyclohexan-1-one |
| InChI | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3 |
| InChI Key | RMIANEGNSBUGDJ-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(C(=O)C1)C(=C)C |
| Molecular Formula | C10H16O |
| Wikipedia | p-menth-8-en-3-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 181.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 A A A A A G g A A A A A A D Q S A g A A C A A A A A A C I A o B S A A A A A A A g A A A A A A E A A A g A A B I A A Q A A A A A A g A A A A A E I i M C O A A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9256 |
| Human Intestinal Absorption | HIA+ | 0.9945 |
| Caco-2 Permeability | Caco2+ | 0.8362 |
| P-glycoprotein Substrate | Non-substrate | 0.5661 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5316 |
| Non-inhibitor | 0.9512 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7337 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5743 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8708 |
| CYP450 2D6 Substrate | Non-substrate | 0.8447 |
| CYP450 3A4 Substrate | Substrate | 0.5449 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7044 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9518 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9395 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8753 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9166 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8829 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6019 |
| Non-inhibitor | 0.8523 | |
| AMES Toxicity | Non AMES toxic | 0.9405 |
| Carcinogens | Non-carcinogens | 0.8523 |
| Fish Toxicity | High FHMT | 0.9621 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6681 |
| Honey Bee Toxicity | High HBT | 0.8056 |
| Biodegradation | Ready biodegradable | 0.6144 |
| Acute Oral Toxicity | III | 0.8245 |
| Carcinogenicity (Three-class) | Non-required | 0.5661 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1174 | LogS |
| Caco-2 Permeability | 1.8411 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5147 | LD50, mol/kg |
| Fish Toxicity | 0.6355 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2083 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Menthane monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
From ClassyFire