1,3-P-MENTHADIEN-7-AL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 1,3-P-MENTHADIEN-7-AL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1197-15-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 526762 |
| IUPAC Name | 4-propan-2-ylcyclohexa-1,3-diene-1-carbaldehyde |
| InChI | InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,7-8H,4,6H2,1-2H3 |
| InChI Key | MKVBITWQDIIUMF-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1=CC=C(CC1)C=O |
| Molecular Formula | C10H14O |
| Wikipedia | 1,3-p-menthadien-7-al |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 209.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 g 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 i h S g A A A A A A g A A A A C A E A A E g I A B I A A Q A A A A A A g A A I g Y M I i E 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 | 17.1 |
| Monoisotopic Mass | 150.104 |
| Exact Mass | 150.104 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| 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+ | 0.9395 |
| Human Intestinal Absorption | HIA+ | 0.9956 |
| Caco-2 Permeability | Caco2+ | 0.8081 |
| P-glycoprotein Substrate | Non-substrate | 0.6102 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8411 |
| Non-inhibitor | 0.9622 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7938 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4534 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8292 |
| CYP450 2D6 Substrate | Non-substrate | 0.8742 |
| CYP450 3A4 Substrate | Non-substrate | 0.5516 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7772 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9275 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9424 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9029 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9753 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7598 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9035 |
| Non-inhibitor | 0.9343 | |
| AMES Toxicity | Non AMES toxic | 0.9495 |
| Carcinogens | Non-carcinogens | 0.6791 |
| Fish Toxicity | High FHMT | 0.7728 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9263 |
| Honey Bee Toxicity | High HBT | 0.7984 |
| Biodegradation | Ready biodegradable | 0.8494 |
| Acute Oral Toxicity | III | 0.6601 |
| Carcinogenicity (Three-class) | Non-required | 0.6322 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5341 | LogS |
| Caco-2 Permeability | 1.9962 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5104 | LD50, mol/kg |
| Fish Toxicity | 1.0108 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0549 | 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