4-Isopropylbenzyl alcohol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Isopropylbenzyl alcohol |
| CAS number | 536-60-7 |
| COE number | 88 |
| JECFA number | 864 |
| Flavouring type | substances |
| FL No. | 02.039 |
| 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 | 325 |
| IUPAC Name | (4-propan-2-ylphenyl)methanol |
| InChI | InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 |
| InChI Key | OIGWAXDAPKFNCQ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1=CC=C(C=C1)CO |
| Molecular Formula | C10H14O |
| Wikipedia | 4-isopropylbenzyl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.221 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 101.0 |
| 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 w A A A A A A A A A A A B A A A A G g A A C A A A D Q C g m A I y A I A A A g C A A i B C A A A C A A A g A A A I i A A A C I g I N i K A E R C A c A A k w A E I m A e A w P A O w 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 | 20.2 |
| Monoisotopic Mass | 150.104 |
| Exact Mass | 150.104 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9631 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.8718 |
| P-glycoprotein Substrate | Non-substrate | 0.7594 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9710 |
| Non-inhibitor | 0.9629 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8521 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5088 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7720 |
| CYP450 2D6 Substrate | Non-substrate | 0.8544 |
| CYP450 3A4 Substrate | Non-substrate | 0.7384 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5586 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9228 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9444 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8646 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9152 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8860 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9381 |
| Non-inhibitor | 0.9405 | |
| AMES Toxicity | Non AMES toxic | 0.9515 |
| Carcinogens | Carcinogens | 0.5278 |
| Fish Toxicity | High FHMT | 0.6984 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9839 |
| Honey Bee Toxicity | High HBT | 0.7199 |
| Biodegradation | Ready biodegradable | 0.7250 |
| Acute Oral Toxicity | III | 0.8710 |
| Carcinogenicity (Three-class) | Non-required | 0.7358 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7174 | LogS |
| Caco-2 Permeability | 1.7795 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1367 | LD50, mol/kg |
| Fish Toxicity | 2.1272 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3053 | 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 | Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Benzyl alcohol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - 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