alpha-ISOBUTYLPHENETHYL ALCOHOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | BENZYLISOAMYL ACETONE, BENZYL ISOBUTYL CARBINOL, ISOBUTYL BENZYL CARBINOL, 2-METHYL PROPYL BENZYL CARBINOL |
| Chemical Names: | 4-METHYL-1-PHENYL-2-PENTANOL |
| CAS number: | 7779-78-4 |
| COE number: | 2031 |
| JECFA number: | 827 |
| FEMA number: | 2208 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/61 |
| Tox Monograph: | FAS 48-JECFA 57/117 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62661 |
| IUPAC Name | 4-methyl-1-phenylpentan-2-ol |
| InChI | InChI=1S/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3 |
| InChI Key | IUADYGVMSDKSMB-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(CC1=CC=CC=C1)O |
| Molecular Formula | C12H18O |
| Wikipedia | α-isobutylphenethyl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.275 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 125.0 |
| 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 C A A A D R S 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 A I g I M C K A E R C A Y A A k w A E I i A e A w O A O 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 | 20.2 |
| Monoisotopic Mass | 178.136 |
| Exact Mass | 178.136 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9761 |
| Human Intestinal Absorption | HIA+ | 0.9945 |
| Caco-2 Permeability | Caco2+ | 0.8574 |
| P-glycoprotein Substrate | Non-substrate | 0.6809 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8811 |
| Non-inhibitor | 0.9578 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9095 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5382 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8028 |
| CYP450 2D6 Substrate | Non-substrate | 0.7927 |
| CYP450 3A4 Substrate | Non-substrate | 0.6425 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5474 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8980 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8788 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7978 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9298 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9197 |
| Non-inhibitor | 0.8272 | |
| AMES Toxicity | Non AMES toxic | 0.9623 |
| Carcinogens | Non-carcinogens | 0.5084 |
| Fish Toxicity | High FHMT | 0.7194 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9784 |
| Honey Bee Toxicity | High HBT | 0.6885 |
| Biodegradation | Ready biodegradable | 0.6252 |
| Acute Oral Toxicity | III | 0.8711 |
| Carcinogenicity (Three-class) | Non-required | 0.7105 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4664 | LogS |
| Caco-2 Permeability | 1.5269 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9378 | LD50, mol/kg |
| Fish Toxicity | 1.8747 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6696 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire