CARVEOL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | p-MENTHA-6,8-DIEN-2-OL |
| CAS number: | 99-48-9 |
| COE number: | 2027 |
| JECFA number: | 381 |
| FEMA number: | 2247 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/90 |
| Tox Monograph: | FAS 42-JECFA 51/319 |
| Specification: | COMPENDIUM ADDENDUM 6/FNP 52 Add.6/182 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7438 |
| IUPAC Name | 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol |
| InChI | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 |
| InChI Key | BAVONGHXFVOKBV-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC(CC1O)C(=C)C |
| Molecular Formula | C10H16O |
| Wikipedia | carveol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 191.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 g 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 A g C A A i B C A A A A A A A g A A A A C A A A A A g A F A I A A Q A A U A A E g A A I E A O A g A A 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 | 20.2 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7939 |
| Human Intestinal Absorption | HIA+ | 0.9854 |
| Caco-2 Permeability | Caco2+ | 0.7750 |
| P-glycoprotein Substrate | Non-substrate | 0.6039 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7194 |
| Non-inhibitor | 0.9928 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8277 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4869 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8225 |
| CYP450 2D6 Substrate | Non-substrate | 0.8389 |
| CYP450 3A4 Substrate | Non-substrate | 0.5350 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8306 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9206 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8987 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7038 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8346 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8007 |
| Non-inhibitor | 0.9440 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7990 |
| Fish Toxicity | High FHMT | 0.9423 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5950 |
| Honey Bee Toxicity | High HBT | 0.8673 |
| Biodegradation | Not ready biodegradable | 0.7510 |
| Acute Oral Toxicity | III | 0.8021 |
| Carcinogenicity (Three-class) | Non-required | 0.7286 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2584 | LogS |
| Caco-2 Permeability | 1.6623 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7364 | LD50, mol/kg |
| Fish Toxicity | 1.1843 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5237 | 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 - 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