Terpinyl isobutyrate
PubChem CID: 522673
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| Compound Synonyms | Terpinyl isobutyrate, 7774-65-4, FEMA No. 3050, P-Menth-1-en-8-yl isobutyrate, 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate, .alpha.-Terpinyl isobutyrate, alpha-terpinyl isobutyrate, Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester, UNII-Z55SZR66DG, EINECS 231-878-5, Z55SZR66DG, BRN 3129659, p-menth-1-en-8-yl-isobutyrate, 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 2-methylpropanoate, .alpha.-Terpinyl ester of isobutanoic acid, DTXSID50864114, TERPINYL ISOBUTYRATE [FHFI], 2-06-00-00067 (Beilstein Handbook Reference), 2-Methylpropanoic acid 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester, Propanoic acid,2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester, TERPINYL ISOBUTYRATE, (+/-)-, alpha-Terpinyl ester of isobutanoic acid, P-MENTH-1-EN-8-YL-ISOBUTYRATE, (+/-)-, Propanoic acid, 2-methyl-, 1-methyl-1-[4-methyl-3-cyclohexen-1-yl]ethyl ester, PROPANOIC ACID, 2-METHYL-, 1-METHYL-1-(4-METHYL-3-CYCLOHEXEN-1-YL)ETHYL ESTER, (+/-)-, Terpinyl iso-butyrate, 1-Methyl-1-(4-methylcyclohex-3-enyl)ethyl isobutyrate, CHEMBL4169675, SCHEMBL17389214, DTXCID80812663, CHEBI:171786, p-menth-1-en-8-yl 2-methylpropanoate, NS00045340, 2-(4-methylcyclohex-3-enyl)propan-2-yl isobutyrate, Q27295011, PROPANOIC ACID, 2-METHYL-, 1-METHYL-1-(4-METHYL-3- CYCLOHEXEN-1-YL)ETHYL ESTER, Propanoic acid,2-methyl-,1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester, 231-878-5 |
|---|---|
| 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=CCC)C))OCCCCC=CC6))C)))))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 287.0 |
| 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 2-methylpropanoate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | SMQUXKIIXFOJKI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | &alpha, -terpinyl ester of isobutanoic acid, &alpha, -terpinyl isobutyrate, Terpinyl iso-butyrate, Terpinyl isobutyric acid, alpha-Terpinyl ester OF isobutanoic acid, alpha-Terpinyl isobutyrate, 2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoic acid, terpinyl isobutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Terpinyl isobutyrate |
| Kingdom | Organic compounds |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| 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/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3 |
| Smiles | CC1=CCC(CC1)C(C)(C)OC(=O)C(C)C |
| 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 Boswellia Serrata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1772