CAMPHOLENE ACETATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 1-ACETOXY-2-(2,2,3-TRIMETHYL-3-CYCLOPENTENYL)ETHANE |
| Chemical Names: | 2-(2,2,3-TRIMETHYLCYCLOPENT-3-ENYL)ETHYL ACETATE |
| CAS number: | 36789-59-0 |
| JECFA number: | 969 |
| FEMA number: | 3657 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 913-JECFA 59/41 |
| Tox Monograph: | FAS 50-JECFA 59/173 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/50 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21149427 |
| IUPAC Name | 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate |
| InChI | InChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m0/s1 |
| InChI Key | HBRWKAJTMKFEQR-NSHDSACASA-N |
| Canonical SMILES | CC1=CCC(C1(C)C)CCOC(=O)C |
| Molecular Formula | C12H20O2 |
| Wikipedia | campholene acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 196.29 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 251.0 |
| 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 Q 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 C A A A B A C I A i D S C A A A A A A g A A A A C A A A A A g A A A I A A Q A C A A A E g A A I A A O A Q A A P g 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 | 26.3 |
| Monoisotopic Mass | 196.146 |
| Exact Mass | 196.146 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9777 |
| Human Intestinal Absorption | HIA+ | 0.9892 |
| Caco-2 Permeability | Caco2+ | 0.6517 |
| P-glycoprotein Substrate | Non-substrate | 0.5711 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6833 |
| Non-inhibitor | 0.8387 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8079 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7086 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8687 |
| CYP450 2D6 Substrate | Non-substrate | 0.8943 |
| CYP450 3A4 Substrate | Substrate | 0.6446 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7658 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9074 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9206 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8004 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9339 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6540 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9455 |
| Non-inhibitor | 0.8871 | |
| AMES Toxicity | Non AMES toxic | 0.8578 |
| Carcinogens | Non-carcinogens | 0.6572 |
| Fish Toxicity | High FHMT | 0.8122 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9963 |
| Honey Bee Toxicity | High HBT | 0.8662 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.8318 |
| Carcinogenicity (Three-class) | Warning | 0.4756 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5036 | LogS |
| Caco-2 Permeability | 1.3819 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8984 | LD50, mol/kg |
| Fish Toxicity | 0.4699 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7317 | pIGC50, ug/L |
From admetSAR