1-Isopropyl-2-methoxy-4-methylbenzene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1-Isopropyl-2-methoxy-4-methylbenzene |
| CAS number | 1076-56-8 |
| COE number | 11245 |
| JECFA number | 1246 |
| Flavouring type | substances |
| FL No. | 04.043 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14104 |
| IUPAC Name | 2-methoxy-4-methyl-1-propan-2-ylbenzene |
| InChI | InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3 |
| InChI Key | LSQXNMXDFRRDSJ-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(C=C1)C(C)C)OC |
| Molecular Formula | C11H16O |
| Wikipedia | 2-isopropyl-5-methylanisole |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.248 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 131.0 |
| 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 B A A A A G g A A A A A A D Q S A m A I y B o A A B A C A A i B C A A A C C A A g I A A I i A A G C I g M J i K E M R q A M C A k w B E I q A e A w P A O w A A B A A A I A A C A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 164.12 |
| Exact Mass | 164.12 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9575 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.8987 |
| P-glycoprotein Substrate | Non-substrate | 0.7116 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8547 |
| Non-inhibitor | 0.9734 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8615 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8477 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7856 |
| CYP450 2D6 Substrate | Substrate | 0.6743 |
| CYP450 3A4 Substrate | Non-substrate | 0.5064 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8507 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9307 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9248 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7494 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9559 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6023 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8828 |
| Non-inhibitor | 0.8939 | |
| AMES Toxicity | Non AMES toxic | 0.8986 |
| Carcinogens | Non-carcinogens | 0.7553 |
| Fish Toxicity | High FHMT | 0.8773 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5337 |
| Honey Bee Toxicity | High HBT | 0.8839 |
| Biodegradation | Not ready biodegradable | 0.6739 |
| Acute Oral Toxicity | III | 0.8398 |
| Carcinogenicity (Three-class) | Non-required | 0.5081 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7817 | LogS |
| Caco-2 Permeability | 1.8164 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9100 | LD50, mol/kg |
| Fish Toxicity | 0.8902 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3699 | 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 | Aromatic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Phenylpropane - Cumene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Toluene - Benzenoid - Monocyclic benzene moiety - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
From ClassyFire