Terpinyl formate
PubChem CID: 16537
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| Compound Synonyms | Terpinyl formate, 2153-26-6, 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate, p-1-Menthen-8-yl formate, alpha-Terpinyl formate, P-Menth-1-en-8-yl formate, alpha-Terpineol formate, FEMA No. 3052, P-Menth-1-en-8-ol, formate, p-menth-1-en-8-yl-formate, GTJ0954O31, EINECS 218-444-0, alpha,alpha,4-Trimethyl-3-cyclohexene-1-methyl formate, TERPINYL FORMATE [FHFI], 3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, formate, .ALPHA.-TERPINYL FORMATE, DTXSID20862849, TERPENOL FORMATE, (+/-)-, .ALPHA.-TERPINYL FORMATE, (+/-)-, P-MENTH-1-EN-8-OL, FORMATE, (+/-)-, TERPINYLFORMATE, 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, formate, 3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, 1-formate, 3-CYCLOHEXENE-1-METHANOL, .ALPHA.,.ALPHA.,4-TRIMETHYL-, 1-, 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, 1-formate, a-Terpineol formate, alpha Terpinyl formate, SCHEMBL561372, UNII-GTJ0954O31, CHEMBL4162810, FEMA 3052, DTXCID00219519, CHEBI:168454, ALPHA-TERPINYL FORMATE, (+/-)-, DB-045610, NS00013200, 2-(4-methylcyclohex-3-enyl)propan-2-yl formate, 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl ormate, Q27279272, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl formate #, 3-CYCLOHEXENE-1-METHANOL, ALPHA,ALPHA,4-TRIMETHYL-, 1-, 3-CYCLOHEXENE-1-METHANOL, ,ALPHA.,.ALPHA.,4-TRIMETHYL-, 1-FORMATE, (+/-)-, 3-CYCLOHEXENE-1-METHANOL,,ALPHA.,.ALPHA.,4-TRIMETHYL-, 1-FORMATE, (+/-)-, 3-CYCLOHEXENE-1-METHANOL,,ALPHA.,ALPHA,4-TRIMETHYL-, 1-FORMATE, (+/-)- |
|---|---|
| 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 | O=COCCCCC=CC6))C)))))C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring agent. alpha-Terpinyl formate is found in cardamom and sweet bay. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | IPYLQIQMGUZFCK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, formate, a-Terpineol formate, alpha-Terpineol formate, alpha-Terpinyl formate, alpha,alpha,4-Trimethyl-3-cyclohexene-1-methyl formate, FEMA 3052, p-1-Menthen-8-yl formate, P-Menth-1-en-8-ol, formate, p-Menth-1-en-8-ol, formate (mixed isomers), P-Menth-1-en-8-yl formate, p-menth-1-en-8-yl-formate, Terpinyl formate, a-Terpineol formic acid, alpha-Terpineol formic acid, Α-terpineol formate, Α-terpineol formic acid, P-1-Menthen-8-yl formate, P-Menth-1-en-8-ol, formate (mixed isomers), P-Menth-1-en-8-yl-formate, 2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl formic acid, a-Terpinyl formate, a-Terpinyl formic acid, alpha-Terpinyl formic acid, Α-terpinyl formate, Α-terpinyl formic acid, terpinyl formate, α-terpinyl formate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC=O |
| Compound Name | Terpinyl formate |
| Kingdom | Organic compounds |
| Exact Mass | 182.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 182.26 |
| 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 |
| Inchi | InChI=1S/C11H18O2/c1-9-4-6-10(7-5-9)11(2,3)13-8-12/h4,8,10H,5-7H2,1-3H3 |
| Smiles | CC1=CCC(CC1)C(C)(C)OC=O |
| 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 Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698304 - 2. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3381