6-HYDROXY-3,7-DIMETHYLOCTANOIC ACID LACTONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 3,7-DIMETHYLOCTA-1,6-LACTONE |
| Chemical Names: | 3,7-DIMETHYL-6-OCTANOLIDE; 4-METHYL-7-(1-METHYLETHYL)-2-OXOOXACYCLOHEPTANE |
| CAS number: | 499-54-7 |
| COE number: | 11833 |
| JECFA number: | 237 |
| FEMA number: | 3355 |
| 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 |
| Meeting: | 49 |
| Specs Code: | NR |
| Comments: | Secondary components do not raise a safety concern |
| Report: | TRS 913-JECFA 59/111 |
| Tox Monograph: | FAS 40-JECFA 49/231 (1997) |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add.11/95 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62349 |
| IUPAC Name | 4-methyl-7-propan-2-yloxepan-2-one |
| InChI | InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3 |
| InChI Key | GGAXPLCKKANQED-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(OC(=O)C1)C(C)C |
| Molecular Formula | C10H18O2 |
| Wikipedia | 6-hydroxy-3,7-dimethyloctanoic acid lactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.252 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 163.0 |
| 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 B I A A A A A A A A A A G g A A A A A A D R S g g A I C C A A A B A A I A A C Q C 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 C A A A E A A A A A A G I y O 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 | 26.3 |
| Monoisotopic Mass | 170.131 |
| Exact Mass | 170.131 |
| XLogP3 | None |
| XLogP3-AA | 2.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9528 |
| Human Intestinal Absorption | HIA+ | 0.9890 |
| Caco-2 Permeability | Caco2+ | 0.7700 |
| P-glycoprotein Substrate | Non-substrate | 0.6390 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8360 |
| Non-inhibitor | 0.9080 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8682 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5963 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7965 |
| CYP450 2D6 Substrate | Non-substrate | 0.8075 |
| CYP450 3A4 Substrate | Substrate | 0.5496 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7472 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8537 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9479 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7884 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9627 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9865 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9498 |
| Non-inhibitor | 0.8935 | |
| AMES Toxicity | Non AMES toxic | 0.8366 |
| Carcinogens | Non-carcinogens | 0.8020 |
| Fish Toxicity | High FHMT | 0.6497 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | High HBT | 0.7887 |
| Biodegradation | Ready biodegradable | 0.6999 |
| Acute Oral Toxicity | III | 0.6269 |
| Carcinogenicity (Three-class) | Non-required | 0.7104 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2759 | LogS |
| Caco-2 Permeability | 1.5374 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4415 | LD50, mol/kg |
| Fish Toxicity | 2.0320 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2073 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Lactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Caprolactone - Oxepane - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. |
From ClassyFire