3,7-Dimethyl-7-hydroxyoctanal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3,7-Dimethyl-7-hydroxyoctanal |
| CAS number | 107-75-5 |
| COE number | 100 |
| JECFA number | 611 |
| Flavouring type | substances |
| FL No. | 05.012 |
| 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 | 7888 |
| IUPAC Name | 7-hydroxy-3,7-dimethyloctanal |
| InChI | InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3 |
| InChI Key | WPFVBOQKRVRMJB-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCCC(C)(C)O)CC=O |
| Molecular Formula | C10H20O2 |
| Wikipedia | hydroxycitronellal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.268 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 130.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 C A A A D U S g g A I C A A A A A g 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 Q A A E A A A A A A G I y P C 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 | 37.3 |
| Monoisotopic Mass | 172.146 |
| Exact Mass | 172.146 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9782 |
| Human Intestinal Absorption | HIA+ | 0.9907 |
| Caco-2 Permeability | Caco2+ | 0.7953 |
| P-glycoprotein Substrate | Non-substrate | 0.5318 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8797 |
| Inhibitor | 0.5942 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9101 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7532 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8011 |
| CYP450 2D6 Substrate | Non-substrate | 0.8694 |
| CYP450 3A4 Substrate | Substrate | 0.5604 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5800 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7951 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9458 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8903 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9409 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9425 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9570 |
| Non-inhibitor | 0.8000 | |
| AMES Toxicity | Non AMES toxic | 0.9043 |
| Carcinogens | Non-carcinogens | 0.5302 |
| Fish Toxicity | High FHMT | 0.7773 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9947 |
| Honey Bee Toxicity | High HBT | 0.7367 |
| Biodegradation | Not ready biodegradable | 0.5749 |
| Acute Oral Toxicity | III | 0.8555 |
| Carcinogenicity (Three-class) | Non-required | 0.7341 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3625 | LogS |
| Caco-2 Permeability | 1.5058 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5060 | LD50, mol/kg |
| Fish Toxicity | 1.8977 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3989 | 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 - Tertiary alcohol - Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Alcohol - 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