NEROL OXIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 3,6-DIHYDRO-4-METHYL-2-(2-METHYL-1-PROPENYL)-2H-PYRAN |
| CAS number: | 1786-08-9 |
| JECFA number: | 1235 |
| FEMA number: | 3661 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 922-JECFA 61/86 |
| Tox Monograph: | FAS 52-JECFA 61/335 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/113 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61275 |
| IUPAC Name | 4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran |
| InChI | InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3 |
| InChI Key | FRISMOQHTLZZRP-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCOC(C1)C=C(C)C |
| Molecular Formula | C10H16O |
| Wikipedia | 3,6-dihydro-4-methyl-2-(2-methylpropen-1-yl)-2H-pyran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 185.0 |
| 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 A A A A D B S g g A I C A A A A B A 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 B A I A I Q A C E A A E w A A I I A 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9453 |
| Human Intestinal Absorption | HIA+ | 0.9961 |
| Caco-2 Permeability | Caco2+ | 0.7166 |
| P-glycoprotein Substrate | Non-substrate | 0.5184 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6542 |
| Non-inhibitor | 0.9584 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8254 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4865 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8692 |
| CYP450 2D6 Substrate | Non-substrate | 0.8091 |
| CYP450 3A4 Substrate | Substrate | 0.5110 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5069 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8093 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9053 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6890 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8116 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7380 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8652 |
| Non-inhibitor | 0.8586 | |
| AMES Toxicity | Non AMES toxic | 0.7811 |
| Carcinogens | Non-carcinogens | 0.6968 |
| Fish Toxicity | Low FHMT | 0.6856 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7372 |
| Honey Bee Toxicity | High HBT | 0.8199 |
| Biodegradation | Ready biodegradable | 0.8464 |
| Acute Oral Toxicity | III | 0.8387 |
| Carcinogenicity (Three-class) | Warning | 0.4760 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7359 | LogS |
| Caco-2 Permeability | 1.7282 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5150 | LD50, mol/kg |
| Fish Toxicity | 1.6504 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2986 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Pyran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrans. These are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. |
From ClassyFire