Terpinyl propionate
PubChem CID: 62328
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| Compound Synonyms | Terpinyl propionate, 80-27-3, Terpineol propionate, Terpineol, propanoate, p-Menthanyl propionate, alpha-Terpinyl propionate, p-Menth-1-en-8-yl propionate, 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate, p-Menth-1-en-8-yl propanoate, Propionic acid, terpineol ester, .alpha.-Terpinyl propionate, FEMA No. 3053, alpha-Terpineol propanoate, 62395-45-3, EINECS 201-266-2, EINECS 263-530-3, 7JE9M43B3K, Terpinyl n-propionate, DTXSID3044833, AI3-24377, 3-CYCLOHEXENE-1-METHANOL, .ALPHA.,.ALPHA.,4-TRIMETHYL-, PROPANOATE, alpha,alpha,4-Trimethyl-3-cyclohexene-1-methyl propionate, 3GKH6X9TE3, MENTHEN-1-YL-8-ATE, DTXCID1024833, 3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, propanoate, 3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, propionate, 4-Terpinenyl ester of propanoic acid, P-MENTH-1-EN-8-OL PROPIONATE, FEMA NO. 3053, .ALPHA.-, TERPINYLPROPIONATE, 3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, 1-propanoate, 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, 1-propanoate, UNII-3GKH6X9TE3, UNII-7JE9M43B3K, p-menth-1-en-8-yl-propionate, Terpinylpropionat, Terpenyl propionate, a-Terpineol propanoate, Terpinyl propionate FCC, alpha -terpinyl propionate, SCHEMBL129843, CHEMBL3188389, FEMA 3053, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl propionate, CHEBI:174065, DTXSID901060705, TERPINYL PROPIONATE [FHFI], FEMA NO. 3053, ALPHA-, Tox21_301775, alpha -terpinyl ester of propanoic acid, CAS-80-27-3, .alpha.-Terpinyl ester of propanoic acid, NCGC00256174-01, DB-253747, NS00013201, E79720, Q27268406, 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propionate, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl propionate #, Alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol 1-propanoate, 263-530-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCC=O)OCCCCC=CC6))C)))))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring agent. alpha-Terpinyl propanoate is found in wild celery and lemon. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMKQOKAXUWQAHG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.657 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.79 |
| Synonyms | &alpha, -terpinyl ester of propanoic acid, &alpha, -terpinyl propionate, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl propionate, 4-Terpinenyl ester of propanoic acid, a-Terpineol propanoate, alpha -Terpinyl ester OF propanoic acid, alpha -Terpinyl propionate, alpha-Terpinyl propanoate, alpha,alpha,4-Trimethyl-3-cyclohexene-1-methyl propionate, FEMA 3053, p-Menth-1-en-8-yl propanoate, p-Menth-1-en-8-yl propionate, p-Menth-1-en-8-yl-propionate, P-menthanyl propionate, Propionic acid, terpineol ester, Terpenyl propionate, Terpineol propionate, Terpineol, propanoate, Terpinyl n-propionate, Terpinyl propionate, a-Terpineol propanoic acid, alpha-Terpineol propanoic acid, Α-terpineol propanoate, Α-terpineol propanoic acid, 4-Terpinenyl ester OF propanoic acid, P-Menth-1-en-8-yl propanoate, P-Menth-1-en-8-yl propionate, P-Menth-1-en-8-yl-propionate, P-Menthanyl propionate, Terpinyl N-propionate, 2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl propanoic acid, a-Terpinyl propanoate, a-Terpinyl propanoic acid, alpha-Terpinyl propanoic acid, Α-terpinyl propanoate, Α-terpinyl propanoic acid, terpinyl propionate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Terpinyl propionate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.6708653999999994 |
| Inchi | InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3 |
| Smiles | CCC(=O)OC(C)(C)C1CCC(=CC1)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643601