Octyl phenylacetate
PubChem CID: 61050
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| Compound Synonyms | Octyl phenylacetate, octyl 2-phenylacetate, 122-45-2, BENZENEACETIC ACID, OCTYL ESTER, Octyl alpha-toluate, Octyl benzeneacetate, octyl phenyl acetate, UNII-TDN0NV3W9J, Acetic acid, phenyl-, octyl ester, FEMA No. 2812, TDN0NV3W9J, EINECS 204-545-7, AI3-24153, DTXSID4059542, N-OCTYL PHENYLACETATE [FHFI], octyl phe-nylacetate, Octyl phenylacetate #, N-OCTYL PHENYLACETATE, SCHEMBL3506940, DTXCID3033729, FEMA 2812, CHEBI:171692, LMFA07010982, NS00021574, Q27289915, 204-545-7 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Description | Flavouring ingredient |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl 2-phenylacetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C16H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGYPAVUJUMQTGE-UHFFFAOYSA-N |
| Fcsp3 | 0.5625 |
| Logs | -5.31 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.323 |
| Synonyms | Acetic acid, phenyl-, octyl ester, Benzeneacetic acid, octyl ester, FEMA 2812, Octyl alpha-toluate, Octyl benzeneacetate, Octyl phenylacetate |
| Compound Name | Octyl phenylacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.324435866666667 |
| Inchi | InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3 |
| Smiles | CCCCCCCCOC(=O)CC1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients