5-HYDROXY-7-DECENOIC ACID delta-LACTONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 7-DECENE-1,5-LACTONE, JASMINE LACTONE |
| Chemical Names: | 7-DECEN-5-OLIDE; 6-PENTYLTETRAHYDRO-2-PYRONE |
| CAS number: | 25524-95-2 |
| JECFA number: | 247 |
| FEMA number: | 3745 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1997 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 49 |
| Specs Code: | NR |
| Report: | TRS 884-JECFA 49/42 |
| Tox Monograph: | FAS 40-JECFA 49/231 |
| Specification: | COMPENDIUM ADDENDUM 8/FNP 52 Add.8/140 (2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5352626 |
| IUPAC Name | 6-[(Z)-pent-2-enyl]oxan-2-one |
| InChI | InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3- |
| InChI Key | XPPALVZZCMPTIV-ARJAWSKDSA-N |
| Canonical SMILES | CCC=CCC1CCCC(=O)O1 |
| Molecular Formula | C10H16O2 |
| Wikipedia | Jasmine lactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.236 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 173.0 |
| 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 k A A A A A A A A A A A A A A A A G g A A A A A A C B S g g A I C C A A A B A C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A C A A A E w A A I A A O I z C D 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 | 26.3 |
| Monoisotopic Mass | 168.115 |
| Exact Mass | 168.115 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| 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 | 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+ | 0.9595 |
| Human Intestinal Absorption | HIA+ | 0.9935 |
| Caco-2 Permeability | Caco2+ | 0.7942 |
| P-glycoprotein Substrate | Non-substrate | 0.6582 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7964 |
| Non-inhibitor | 0.8771 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8396 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.6482 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8034 |
| CYP450 2D6 Substrate | Non-substrate | 0.8721 |
| CYP450 3A4 Substrate | Non-substrate | 0.6269 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7517 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8963 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9456 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6979 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9162 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8350 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6197 |
| Non-inhibitor | 0.9327 | |
| AMES Toxicity | Non AMES toxic | 0.8978 |
| Carcinogens | Non-carcinogens | 0.8991 |
| Fish Toxicity | Low FHMT | 0.6122 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8967 |
| Honey Bee Toxicity | High HBT | 0.7620 |
| Biodegradation | Ready biodegradable | 0.5324 |
| Acute Oral Toxicity | III | 0.8184 |
| Carcinogenicity (Three-class) | Non-required | 0.6073 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8680 | LogS |
| Caco-2 Permeability | 1.3723 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4718 | LD50, mol/kg |
| Fish Toxicity | 1.7760 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4993 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Delta valerolactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Delta valerolactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Delta_valerolactone - Delta valerolactone - Oxane - 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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
From ClassyFire