Citral propylene glycol acetal
Relevant Data
Food Additives Approved in the United States:
General Information
| Chemical name | Citral propylene glycol acetal |
| CAS number | 10444-50-5 |
| COE number | 2343 |
| Flavouring type | substances |
| FL No. | 06.035 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | CoE/SCF |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5338463 |
| IUPAC Name | 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane |
| InChI | InChI=1S/C13H22O2/c1-10(2)6-5-7-11(3)8-13-14-9-12(4)15-13/h6,8,12-13H,5,7,9H2,1-4H3/b11-8+ |
| InChI Key | DWZRENGNFQNWQZ-DHZHZOJOSA-N |
| Canonical SMILES | CC1COC(O1)C=C(C)CCC=C(C)C |
| Molecular Formula | C13H22O2 |
| Wikipedia | geranial propylene glycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 210.317 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 249.0 |
| 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 S 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 B S w g A M C C A A A B A C A A i B C A A A A A A A g A A A A C A A A A A g R B A I A I Q A i E A A A g A A O I A 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 = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 210.162 |
| Exact Mass | 210.162 |
| XLogP3 | None |
| XLogP3-AA | 3.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9690 |
| Human Intestinal Absorption | HIA+ | 0.9910 |
| Caco-2 Permeability | Caco2+ | 0.6000 |
| P-glycoprotein Substrate | Non-substrate | 0.6716 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5163 |
| Non-inhibitor | 0.6641 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7983 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4809 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8723 |
| CYP450 2D6 Substrate | Non-substrate | 0.8321 |
| CYP450 3A4 Substrate | Substrate | 0.5593 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6287 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8140 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8820 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7671 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8998 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7133 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9145 |
| Non-inhibitor | 0.9152 | |
| AMES Toxicity | Non AMES toxic | 0.7740 |
| Carcinogens | Non-carcinogens | 0.7820 |
| Fish Toxicity | Low FHMT | 0.8257 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9713 |
| Honey Bee Toxicity | High HBT | 0.8018 |
| Biodegradation | Ready biodegradable | 0.9442 |
| Acute Oral Toxicity | III | 0.8536 |
| Carcinogenicity (Three-class) | Non-required | 0.4709 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3287 | LogS |
| Caco-2 Permeability | 1.2244 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5281 | LD50, mol/kg |
| Fish Toxicity | 1.8306 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0713 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxolanes |
| Subclass | 1,3-dioxolanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
From ClassyFire