Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
PubChem CID: 6950273
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| Compound Synonyms | Isobornyl acetate, 125-12-2, Pichtosin, [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate, DTXSID7042061, exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate, MFCD00135943, Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2R,4R)-rel-, exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acetate, ((1S,2S,4S)-1,7,7-trimethyl-2-bicyclo(2.2.1)heptanyl) acetate, Isobornyl acetate, >=95%, Isobornyl acetate, tech grade, Isobornyl acetate, NSC 62486, Pichtosine, exo-Bornyl acetate, (1S)-2-exo-acetoxy-bornane, SCHEMBL117759, ( not+/-)-Isobornyl acetate, KGEKLUUHTZCSIP-JBLDHEPKSA-N, DTXCID501011801, HY-N2583, Tox21_303558, AKOS006281613, NCGC00257423-01, CAS-125-12-2, CS-0022924, NS00079178 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Flavour and fragrance ingredient [CCD]. (±)-Isobornyl acetate is found in spearmint and rosemary. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KGEKLUUHTZCSIP-JBLDHEPKSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.882 |
| Rotatable Bond Count | 2.0 |
| State | liquid |
| Logd | 2.995 |
| Synonyms | (±)-Isobornyl acetate, Acetic acid, isobornyl ester, Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2R,4R)-rel-, Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, exo-, exo-Bornyl acetate, Isoborneol acetate, Isobornyl acetate, Pichtosin, Pichtosine |
| Compound Name | Exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate |
| 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 |
| Esol | -3.6339979999999996 |
| Inchi | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Klotzchiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coelogyne Corymbosa (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ligularia Stenocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all