(±)-cis- and trans-1,2-DIHYDROPERILLALDEHYDE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 22451-50-9 (cis); 22451-49-6 (trans) |
| JECFA number: | 1902 |
| FEMA number: | 4312 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73 |
| Tox Monograph: | FAS 64-JECFA 73 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 527108 |
| IUPAC Name | 4-prop-1-en-2-ylcyclohexane-1-carbaldehyde |
| InChI | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h7,9-10H,1,3-6H2,2H3 |
| InChI Key | AOVAKEPXEOVCEW-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C1CCC(CC1)C=O |
| Molecular Formula | C10H16O |
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 | 2 |
| Complexity | 152.0 |
| 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 C g g A I C A A A A A A C I A g h S g 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 | 0 |
| 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+ | 0.9308 |
| Human Intestinal Absorption | HIA+ | 0.9911 |
| Caco-2 Permeability | Caco2+ | 0.7754 |
| P-glycoprotein Substrate | Non-substrate | 0.5908 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8122 |
| Non-inhibitor | 0.9200 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7351 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4187 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8443 |
| CYP450 2D6 Substrate | Non-substrate | 0.8780 |
| CYP450 3A4 Substrate | Non-substrate | 0.6551 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7564 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9449 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9602 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8958 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9565 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7745 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7081 |
| Non-inhibitor | 0.9175 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7490 |
| Fish Toxicity | High FHMT | 0.9748 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9739 |
| Honey Bee Toxicity | High HBT | 0.7765 |
| Biodegradation | Ready biodegradable | 0.6276 |
| Acute Oral Toxicity | III | 0.7154 |
| Carcinogenicity (Three-class) | Non-required | 0.6173 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1566 | LogS |
| Caco-2 Permeability | 1.7202 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4113 | LD50, mol/kg |
| Fish Toxicity | -0.1727 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8561 | 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 - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - 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