3-L-MENTHOXYPROPANE-1,2-DIOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
Chemical Names: | 3-(1-MENTHOXY)PROPANE-1,2-DIOL |
CAS number: | 87061-04-9 |
JECFA number: | 1408 |
FEMA number: | 3784 |
Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
Evaluation year: | 2004 |
ADI: | No safety concern at current levels of intake when used as a flavouring agent |
Report: | TRS 928-JECFA 63/86 |
Tox Monograph: | FAS 54-JECFA 63/385 |
Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/87 |
From apps.who.int
Computed Descriptors
Download SDF2D Structure | |
CID | 5362595 |
IUPAC Name | 3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1,2-diol |
InChI | InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3 |
InChI Key | MDVYIGJINBYKOM-UHFFFAOYSA-N |
Canonical SMILES | CC1CCC(C(C1)OCC(CO)O)C(C)C |
Molecular Formula | C13H26O3 |
Wikipedia | cooling agent 10 |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 230.348 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 5 |
Complexity | 194.0 |
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 w A A A A A A A A A A A A A A A A G g A A C A A A D R S g g A I C A A A A B 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 B E A I A A A A C Q A A F A A A D A A G A w P A O g A A A A A A A A A C A A A I A A B A A A A A A A A A A A A = = |
Topological Polar Surface Area | 49.7 |
Monoisotopic Mass | 230.188 |
Exact Mass | 230.188 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 16 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 4 |
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- | 0.5571 |
Human Intestinal Absorption | HIA+ | 0.9846 |
Caco-2 Permeability | Caco2+ | 0.5428 |
P-glycoprotein Substrate | Substrate | 0.6263 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.6455 |
Non-inhibitor | 0.6079 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8539 |
Distribution | ||
Subcellular localization | Mitochondria | 0.8737 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8749 |
CYP450 2D6 Substrate | Non-substrate | 0.7011 |
CYP450 3A4 Substrate | Non-substrate | 0.5480 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7395 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8825 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9328 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8689 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8407 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9845 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8997 |
Non-inhibitor | 0.6326 | |
AMES Toxicity | Non AMES toxic | 0.7357 |
Carcinogens | Non-carcinogens | 0.8580 |
Fish Toxicity | High FHMT | 0.8891 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9913 |
Honey Bee Toxicity | High HBT | 0.7153 |
Biodegradation | Not ready biodegradable | 0.8624 |
Acute Oral Toxicity | III | 0.7006 |
Carcinogenicity (Three-class) | Non-required | 0.6935 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -2.6616 | LogS |
Caco-2 Permeability | 0.7621 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.8051 | LD50, mol/kg |
Fish Toxicity | 2.3677 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.9896 | 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 | Menthane monoterpenoids |
Alternative Parents | |
Molecular Framework | Aliphatic homomonocyclic compounds |
Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Glycerolipid - Glycerol ether - Secondary alcohol - 1,2-diol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homomonocyclic compound |
Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
From ClassyFire