3-(4-Isopropylphenyl)propionaldehyde
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-(4-Isopropylphenyl)propionaldehyde |
| CAS number | 7775-00-0 |
| COE number | 2261 |
| JECFA number | 680 |
| Flavouring type | substances |
| FL No. | 05.094 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | 85-90% p-isomer and 5-10% o-isomer |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62654 |
| IUPAC Name | 3-(4-propan-2-ylphenyl)propanal |
| InChI | InChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3 |
| InChI Key | RLEFOSDUWZYGOS-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1=CC=C(C=C1)CCC=O |
| Molecular Formula | C12H16O |
| Wikipedia | cuminyl acetaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.259 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 143.0 |
| 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 C g m A I y A I A A A A C I A i h S g A A C A A A g A A A I i A E A A I g I I D K A E R C A I A A g g A A I i A c I i M C 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 | 17.1 |
| Monoisotopic Mass | 176.12 |
| Exact Mass | 176.12 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9766 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.9010 |
| P-glycoprotein Substrate | Non-substrate | 0.7118 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9332 |
| Non-inhibitor | 0.9731 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8410 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6636 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7904 |
| CYP450 2D6 Substrate | Non-substrate | 0.8753 |
| CYP450 3A4 Substrate | Non-substrate | 0.6514 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5723 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9290 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9530 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9218 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9597 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8275 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8620 |
| Non-inhibitor | 0.9445 | |
| AMES Toxicity | Non AMES toxic | 0.9415 |
| Carcinogens | Non-carcinogens | 0.6164 |
| Fish Toxicity | High FHMT | 0.7731 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9985 |
| Honey Bee Toxicity | High HBT | 0.6616 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.8554 |
| Carcinogenicity (Three-class) | Non-required | 0.7052 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4334 | LogS |
| Caco-2 Permeability | 2.0282 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5015 | LD50, mol/kg |
| Fish Toxicity | 0.6653 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5909 | 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 - Benzenoid - Monocyclic benzene moiety - Alpha-hydrogen aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - 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