p-Menthane-3,8-diol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | p-Menthane-3,8-diol |
| CAS number | 42822-86-6 |
| JECFA number | 1416 |
| Flavouring type | substances |
| FL No. | 02.246 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 556998 |
| IUPAC Name | 2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol |
| InChI | InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3 |
| InChI Key | LMXFTMYMHGYJEI-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(C(C1)O)C(C)(C)O |
| Molecular Formula | C10H20O2 |
| Wikipedia | p-menthane-3,8-diol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.268 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 154.0 |
| 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 V S g g A I C A A A A A 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 E A I A A A A A Q A A F A A A A 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 | 40.5 |
| Monoisotopic Mass | 172.146 |
| Exact Mass | 172.146 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.8856 |
| Human Intestinal Absorption | HIA+ | 0.9865 |
| Caco-2 Permeability | Caco2+ | 0.7325 |
| P-glycoprotein Substrate | Substrate | 0.5679 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9077 |
| Non-inhibitor | 0.8545 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8902 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6312 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8094 |
| CYP450 2D6 Substrate | Non-substrate | 0.8257 |
| CYP450 3A4 Substrate | Substrate | 0.6435 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6966 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6604 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9401 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8445 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8967 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9403 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9356 |
| Non-inhibitor | 0.8383 | |
| AMES Toxicity | Non AMES toxic | 0.5927 |
| Carcinogens | Non-carcinogens | 0.8281 |
| Fish Toxicity | High FHMT | 0.5794 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8543 |
| Honey Bee Toxicity | High HBT | 0.7454 |
| Biodegradation | Not ready biodegradable | 0.9046 |
| Acute Oral Toxicity | III | 0.7766 |
| Carcinogenicity (Three-class) | Non-required | 0.6846 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6070 | LogS |
| Caco-2 Permeability | 1.4482 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5350 | LD50, mol/kg |
| Fish Toxicity | 2.5203 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2730 | 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 - Cyclohexanol - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - 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