beta-Ocimene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | beta-Ocimene |
| CAS number | 13877-91-3 |
| COE number | 11015 |
| JECFA number | 1338 |
| Flavouring type | substances |
| FL No. | 01.018 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 80%; secondary component 15-17% cis-beta-ocimene |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5281553 |
| IUPAC Name | (3E)-3,7-dimethylocta-1,3,6-triene |
| InChI | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ |
| InChI Key | IHPKGUQCSIINRJ-CSKARUKUSA-N |
| Canonical SMILES | CC(=CCC=C(C)C=C)C |
| Molecular Formula | C10H16 |
| Wikipedia | ocimene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.238 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| Complexity | 155.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A G A A A A A A A D A C A A A A C A A A A A A C A A i B C A A A A A A A g A A A I C A A A A A g I A A A A A Q A A A A A A A A A I g 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 | 0.0 |
| Monoisotopic Mass | 136.125 |
| Exact Mass | 136.125 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9312 |
| Human Intestinal Absorption | HIA+ | 0.9764 |
| Caco-2 Permeability | Caco2+ | 0.6913 |
| P-glycoprotein Substrate | Non-substrate | 0.6792 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7425 |
| Non-inhibitor | 0.8868 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8829 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4245 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8482 |
| CYP450 2D6 Substrate | Non-substrate | 0.8325 |
| CYP450 3A4 Substrate | Non-substrate | 0.6088 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8436 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8890 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9160 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8582 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9316 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6734 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9243 |
| Non-inhibitor | 0.9556 | |
| AMES Toxicity | Non AMES toxic | 0.8917 |
| Carcinogens | Carcinogens | 0.7261 |
| Fish Toxicity | High FHMT | 0.9791 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8955 |
| Honey Bee Toxicity | High HBT | 0.8966 |
| Biodegradation | Not ready biodegradable | 0.6520 |
| Acute Oral Toxicity | III | 0.6148 |
| Carcinogenicity (Three-class) | Warning | 0.5264 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5369 | LogS |
| Caco-2 Permeability | 1.5641 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6722 | LD50, mol/kg |
| Fish Toxicity | 0.1663 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0666 | 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 | Acyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic monoterpenoid - Branched unsaturated hydrocarbon - Alkatriene - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Acyclic olefin - Hydrocarbon - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire