Fenchyl acetate
PubChem CID: 107217
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| Compound Synonyms | Fenchyl acetate, 13851-11-1, Fenchylacetate, 4057-31-2, 2-Norbornanol, 1,3,3-trimethyl-, acetate, alpha-Fenchyl acetate, FEMA No. 3390, 3,3-Dimethyl-8,9-dinorbornan-2-yl acetate, (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate, I8JL13M20M, DTXSID2047197, 1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate, NSC-404295, Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, acetate, Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, acetate, Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, 2-acetate, 1,3,3-Trimethylbicyclo(2.2.1)heptan-2-yl acetate, 1,3,3-Trimethyl-2-norbornanyl acetate, UNII-I8JL13M20M, EINECS 237-588-5, NSC 404295, BRN 1867370, AI3-17540, EC 807-751-0, 2-06-00-00079 (Beilstein Handbook Reference), (1R)-(+)-Fenchyl acetate, SCHEMBL184488, FENCHYL ACETATE [FHFI], Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethl-, acetate, CHEMBL3186375, DTXCID0027197, (+/-)-FENCHYL ACETATE, CHEBI:172037, Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, acetate, endo-, Tox21_302571, 1,3-Trimethyl-2-norbornanyl acetate, NSC404295, AKOS040751785, 2-Norbornanol,3,3-trimethyl-, acetate, NCGC00256782-01, WLN: L55 ATJ B1 COV1 D1 D1, CAS-13851-11-1, NS00003164, 1,3,3-Trimethylbicyclo[2.2.1]hept-2-yl acetate #, Bicyclo[2.2.1]heptan-2-ol,3,3-trimethyl-, acetate, Q27280577, Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, acetate, (1S-exo)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Fenchyl acetate, also known as fenchyl acetic acid, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Fenchyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Fenchyl acetate is a sweet, citrus, and fir tasting compound found in sweet basil, which makes fenchyl acetate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUWUWIGZUVEFQB-UHFFFAOYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.79 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.051 |
| Synonyms | 1,3,3-Trimethyl-2-norbornanyl acetate, 1,3,3-Trimethylbicyclo[2.2.1]hept-2-yl acetate, 2-Norbornanol, 1,3,3-trimethyl-, acetate, Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, acetate, Fenchyl acetic acid |
| Compound Name | Fenchyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -3.2811979999999994 |
| Inchi | InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3 |
| Smiles | CC(=O)OC1C(C2CCC1(C2)C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all