Ethyl mandelate
PubChem CID: 13050
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| Compound Synonyms | ETHYL MANDELATE, 774-40-3, ethyl 2-hydroxy-2-phenylacetate, 4358-88-7, (+)-Ethyl Mandelate, Ethyl phenylglycolate, DL-MANDELIC ACID ETHYL ESTER, Mandelic acid, ethyl ester, Ethyl hydroxy(phenyl)acetate, Ethyl dl-mandelate, Mandelsaeureaethylester, NSC 5307, Mandelsaeureaethylester [German], EINECS 212-263-0, BRN 0975233, DTXSID6057829, AI3-01643, (+/-)-Ethyl mandelate, Benzeneacetic acid, alpha-hydroxy-, ethyl ester, Benzeneacetic acid, .alpha.-hydroxy-, ethyl ester, DTXCID7031618, CHEBI:38750, 2-10-00-00121 (Beilstein Handbook Reference), MFCD00004494, Benzeneacetic acid, alpha-hydroxy-, ethyl ester (9CI), ETHYLMANDELATE, Ethyl hydroxy(phenyl)acetate #, Ethyl2-Hydroxy-2-phenylacetate, MFCD00064248, MFCD00064249, Ethyl (+-)-alpha-hydroxybenzeneacetate, WLN: QYR&VO2, Benzeneacetic acid, alpha-hydroxy-, ethyl ester, (R)-, Benzeneacetic acid, .alpha.-hydroxy-, ethyl ester, (R)-, SCHEMBL279960, CHEMBL165662, Benzeneacetic acid, alpha-hydroxy-, ethyl ester, (+-)-, CHEBI:78407, NSC5307, NSC-5307, ethyl 2-oxidanyl-2-phenyl-ethanoate, Tox21_113879, AKOS008952825, HY-W027038, Hydroxy-Phenyl-Acetic Acid Ethyl Ester, NCGC00253766-01, AC-19778, Benzeneacetic acid,a-hydroxy-,ethyl ester, CAS-774-40-3, SY017475, SY017476, 2-hydroxy-2-phenylacetic acid ethyl ester, Mandelic acid ethyl ester, Ethyl mandelate, alpha-Hydroxybenzeneacetic acid, Ethyl ester, DB-016157, Benzeneacetic acid, alphahydroxy, ethyl ester, CS-0071062, M0039, NS00022776, N10371, A826337, SR-01000944728, Benzeneacetic acid, alphahydroxy, ethyl ester (9CI), SR-01000944728-1, Q27117972, F0001-1997, 212-263-0, 610-127-9 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2-hydroxy-2-phenylacetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C10H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SAXHIDRUJXPDOD-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.565 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.158 |
| Compound Name | Ethyl mandelate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9986970615384616 |
| Inchi | InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3 |
| Smiles | CCOC(=O)C(C1=CC=CC=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all