Benzoin
PubChem CID: 8400
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| Compound Synonyms | BENZOIN, 119-53-9, 2-Hydroxy-1,2-diphenylethanone, 2-Hydroxy-2-phenylacetophenone, Benzoylphenylcarbinol, Ethanone, 2-hydroxy-1,2-diphenyl-, DL-BENZOIN, 579-44-2, (+-)-Benzoin, alpha-Hydroxybenzyl phenyl ketone, Phenylbenzoyl carbinol, 2-hydroxy-1,2-diphenylethan-1-one, alpha-Hydroxy-alpha-phenylacetophenone, Aerozoin, Phenyl-alpha-hydroxybenzyl ketone, desyl alcohol, FEMA No. 2132, NCI-C50011, Acetophenone, 2-hydroxy-2-phenyl-, NSC 8082, MFCD00004496, Wy 42956, Hydroxy-2-phenyl acetophenone, 2-hydroxy-1,2-diphenyl-ethanone, NSC-8082, a-Hydroxybenzyl phenyl ketone, CHEMBL190677, L7J6A1NE81, DTXSID1020144, CHEBI:17682, Phenyl-.alpha.-hydroxybenzyl ketone, Ketone, .alpha.-hydroxybenzyl phenyl, NCGC00091396-02, .alpha.-Hydroxy-.alpha.-phenylacetophenone, DTXCID10144, CCRIS 75, CAS-119-53-9, (RS)-Benzoin, Benzoin (VAN), HSDB 384, Ketone, alpha-hydroxybenzyl phenyl, EINECS 204-331-3, EINECS 209-441-5, Fenyl-alpha-hydroxybenzylketon [Czech], benzoine, BRN 0391839, UNII-L7J6A1NE81, Fenyl-alpha-hydroxybenzylketon, WY-42956, AI3-00851, Benzoin absolute, CCRIS 9123, DL-Benzoin, Desyl alcohol, (+/-)-2-Hydroxy-2-phenylacetophenone, 2-hydroxy-1,2-diphenyl ethanone, Alpha-hydroxy-a-phenylacetophenone, benzoin resin siam, PhCH(OH)COPh, PhCOCH(OH)Ph, Benzoin, 98%, (+/-)-benzoin, (1)-2-Hydroxy-1,2-diphenylethan-1-one, Benzoin, >=98%, BENZOIN [MI], (.+/-.)-Benzoin, WLN: QYR&VR, SCHEMBL145, EC 204-331-3, Hyperabsolute benzoin, Siam, Benzoin, analytical standard, Oprea1_687165, 4-08-00-01279 (Beilstein Handbook Reference), MLS002152893, a-Hydroxy-a-phenylacetophenone, FEMA No. 2133, 2-hydroxy-2-phenyl-acetophenone, BENZOIN, (+/-)-, Fenyl-.alpha.-hydroxybenzylketon, BDBM22728, FEMA 2132, HSDB 1929, NSC8082, alpha -Hydroxybenzyl phenyl ketone, HMS3039I03, Phenyl-alpha -hydroxybenzyl ketone, .alpha.-Hydroxybenzyl phenyl ketone, HY-B1550, Tox21_111126, Tox21_201888, Tox21_302790, STK358785, AKOS000118894, AKOS016038141, Tox21_111126_1, 2-Hydroxy-1,2-diphenylethanone, 9CI, Benzoin 100 microg/mL in Acetonitrile, CS-W020562, DB14020, FB34686, alpha -Hydroxy-alpha -phenylacetophenone, NCGC00091396-01, NCGC00091396-03, NCGC00091396-05, NCGC00256433-01, NCGC00259437-01, AC-11139, Benzoin, Vetec(TM) reagent grade, 98%, BS-14748, DA-51025, SMR001224505, DB-018065, B0079, B0222, Benzoin Zone Refined (number of passes:40), Benzoin, purified by sublimation, >=99.5%, NS00001432, EN300-18095, C01408, D77908, Ethanone, 2-hydroxy-1,2-diphenyl-, (+/-)-, SBI-0653864.0001, (+/-)-2-HYDROXY-1,2-DIPHENYLETHANONE, Ethanone, 2-hydroxy-1,2-diphenyl-, (A+/-)-, AE-848/06163047, Ethanone, 2-hydroxy-1,2-diphenyl-, (.+/-.)-, Q426819, SR-01000854680, SR-01000854680-2, BRD-A55748233-001-08-7, Z57160197, F0001-0307, DL-Benzoin, Desyl alcohol, ()-2-Hydroxy-2-phenylacetophenone, Ethanone, 2-hydroxy-1,2-diphenyl-, mixt. with aloe, storax and Tolu Balsam, tincture, Hydroxy-a-phenylacetophenone, Hydroxybenzyl phenyl ketone, Hydroxy-2-phenylacetophenone |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Flavouring ingredient Benzoin is an organic compound with the formula PhCH(OH)C(O)Ph. It is a hydroxy ketone attached to two phenyl groups. It appears as off-white crystals, with a light camphor-like odor. Benzoin is synthesized from benzaldehyde in the benzoin condensation. It is chiral and it exists as a pair of enantiomers: (R)-benzoin and (S)-benzoin. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309, O00748, P23141, P22303, P12337, P06276, P02545, Q92830, P10275, O75496, Q16236, Q13148, O94782, P42336, n.a., P0DTD1 |
| Iupac Name | 2-hydroxy-1,2-diphenylethanone |
| Prediction Hob | 1.0 |
| Class | Stilbenes |
| Target Id | NPT203, NPT166, NPT483, NPT1444 |
| Xlogp | 2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Benzoins |
| Molecular Formula | C14H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISAOCJYIOMOJEB-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.061 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.062 |
| Synonyms | 2-Hydroxy-2-phenyl-acetophenone, alpha -Hydroxy-alpha -phenylacetophenone, alpha -Hydroxybenzyl phenyl ketone, Phenyl-alpha -hydroxybenzyl ketone, 2-Hydroxy-1,2-diphenylethanone, 2-Hydroxy-2-phenylacetophenone, alpha-Hydroxy-alpha-phenylacetophenone, alpha-Hydroxybenzyl phenyl ketone, Benzoylphenylcarbinol, Hydroxy-2-phenyl acetophenone, PHCH(OH)COPH, PHCOCH(OH)PH, Phenyl-alpha-hydroxybenzyl ketone, Phenylbenzoyl carbinol, Benzoin tincture, a-Hydroxy-a-phenylacetophenone, Α-hydroxy-α-phenylacetophenone, a-Hydroxybenzyl phenyl ketone, Α-hydroxybenzyl phenyl ketone, Phenyl-a-hydroxybenzyl ketone, Phenyl-α-hydroxybenzyl ketone, (+-)-Benzoin, (RS)-Benzoin, 2-Hydroxy-1,2-diphenylethanone, 9ci, alpha-Hydroxy-a-phenylacetophenone, DL-Benzoin, FEMA 2132, 2 Hydroxy 1,2 diphenylethanone |
| Substituent Name | Benzoin, Acetophenone, Aryl alkyl ketone, Aryl ketone, Benzyl alcohol, Benzoyl, Benzenoid, Monocyclic benzene moiety, Acyloin, Alpha-hydroxy ketone, Secondary alcohol, Ketone, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic homomonocyclic compound |
| Compound Name | Benzoin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 212.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -2.8548375999999998 |
| Inchi | InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H |
| Smiles | C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Benzoins |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all