3,5,5-Trimethylhexanal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3,5,5-Trimethylhexanal |
| CAS number | 5435-64-3 |
| COE number | 10384 |
| JECFA number | 269 |
| Flavouring type | substances |
| FL No. | 05.116 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21574 |
| IUPAC Name | 3,5,5-trimethylhexanal |
| InChI | InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3 |
| InChI Key | WTPYRCJDOZVZON-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC=O)CC(C)(C)C |
| Molecular Formula | C9H18O |
| Wikipedia | 3,5,5-trimethylhexanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.242 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 99.8 |
| 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 A 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 w C g g A I C A A A A A A A I A A g Q g A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I C A A P 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 | 142.136 |
| Exact Mass | 142.136 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9928 |
| Human Intestinal Absorption | HIA+ | 0.9852 |
| Caco-2 Permeability | Caco2+ | 0.7309 |
| P-glycoprotein Substrate | Non-substrate | 0.7401 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8668 |
| Non-inhibitor | 0.8986 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9362 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4830 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8240 |
| CYP450 2D6 Substrate | Non-substrate | 0.8849 |
| CYP450 3A4 Substrate | Non-substrate | 0.5691 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8203 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9266 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9470 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9410 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9062 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9287 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9781 |
| Non-inhibitor | 0.9057 | |
| AMES Toxicity | Non AMES toxic | 0.9862 |
| Carcinogens | Carcinogens | 0.7464 |
| Fish Toxicity | Low FHMT | 0.5402 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8883 |
| Honey Bee Toxicity | High HBT | 0.7830 |
| Biodegradation | Not ready biodegradable | 0.8128 |
| Acute Oral Toxicity | III | 0.8509 |
| Carcinogenicity (Three-class) | Non-required | 0.5560 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8811 | LogS |
| Caco-2 Permeability | 1.4986 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6692 | LD50, mol/kg |
| Fish Toxicity | 1.2796 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3758 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Medium-chain aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain aldehyde - Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
From ClassyFire