HuagongsheHuagongshe Chemistry Print Report · For research reference only
Phenylpyruvic acid
PHENYLPYRUVIC ACID · phenylpyruvate · 2-Oxo-3-phenylpropanoic acid · 2-OXO-3-PHENYLPROPIONIC ACID · phenylpyruvic · L-PHENYLPYRUVICACID · 3-PHENYLPYRUVIC ACID · BENZYLGLYOXYLIC ACID
Identifiers & Physical Properties
| CAS No. | 156-06-9 |
|---|---|
| Molecular formula | C9H8O3 |
| Average molar mass | 164.16 g/mol |
| Monoisotopic mass | 164.04734411 g/mol |
| SMILES | O=C(O)C(=O)Cc1ccccc1 |
| InChIKey | BTNMPGBKDVTSJY-UHFFFAOYSA-N |
| PubChem CID | 997 |
| ChEMBL | CHEMBL1162488 |
| ChEBI | CHEBI:30851 |
| EC No. | 205-847-1 |
| DTXSID | DTXSID1042281 |
Chemical & Physical Properties
| XLogP | 1.3 |
|---|---|
| Topological polar surface area | 54.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 180 |
| Melting point | 150-154 °C (lit.) |
| Boiling point | 299.1±19.0 °C(Predicted) |
| Density | 1.257±0.06 g/cm3(Predicted) |
| FEMA | 3892 | 2-OXO-3-PHENYLPROPIONIC ACID |
| FLAVIS Number | 08.109 | 3-Phenylpyruvic acid |
| Storage conditions | -20°C |
| Solubility | Soluble in DMSO |
| pKa (acidity coefficient) | 2.61±0.54(Predicted) |
| Physical state | powder to crystal |
| Color | White to Light yellow |
| Odor | at 100.00 %. sweet acidic honey almond weedy phenolic green |
| Odor type | honey |
| Sensitivity | Light & Air Sensitive & Hygroscopic |
| JECFA Number | 1479 |
| BRN | 2207312 |
| Major applications | cleaning productscosmeticsfood and beveragespersonal care |
| InChI | 1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) |
| InChIKey | BTNMPGBKDVTSJY-UHFFFAOYSA-N |
| SMILES | OC(=O)C(=O)Cc1ccccc1 |
| LogP (partition coefficient) | 0.54 |
| CAS DataBase Reference | 156-06-9(CAS DataBase Reference) |
| Substances Added to Food (formerly EAFUS) | 2-OXO-3-PHENYLPROPIONIC ACID |
| FDA UNII | X7CO62M413 |
| NIST Chemistry Reference | Benzenepropanoic acid, «alpha»-oxo-(156-06-9) |
| EPA Substance Registry System | Phenylpyruvic acid (156-06-9) |
| UNSPSC Code | 12352106 |
| NACRES | NA.24 |
| GHS pictogram | GHS02,GHS06,GHS07,GHS08 |
| Signal word | Danger |
| GHS hazard statements | H225-H301-H315-H319-H330-H334-H335 |
| GHS precautionary statements | P210-P233-P240-P241-P242-P243-P260-P261-P264-P270-P271-P280-P284-P285-P301+P310-P302+P352-P303+P361+P353-P304-P304+P340-P304+P341-P305+P351+P338-P310-P312-P320-P321-P330-P332+P313-P337+P313-P340-P342+P311-P362-P370+P378-P403-P403+P233-P403+P235-P405-P501 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 22-24/25-36-26 |
| Water hazard class (WGK) | 3 |
| F | 3-8-10-23 |
| TSCA inventory status | TSCA listed |
| Customs code | 29183000 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| F | 3-8-10-23 |
|---|---|
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 29183000 |
| Risk statements (R) | 36/37/38 |
| Signal word | Danger |
| GHS pictogram | GHS02,GHS06,GHS07,GHS08 |
| Hazard symbols | Xi |
| Safety statements (S) | 22-24/25-36-26 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H225-H301-H315-H319-H330-H334-H335 |
| GHS precautionary statements | P210-P233-P240-P241-P242-P243-P260-P261-P264-P270-P271-P280-P284-P285-P301+P310-P302+P352-P303+P361+P353-P304-P304+P340-P304+P341-P305+P351+P338-P310-P312-P320-P321-P330-P332+P313-P337+P313-P340-P342+P311-P362-P370+P378-P403-P403+P233-P403+P235-P405-P501 |
Applications & Uses
Uses
α-Oxobenzenepropanoic Acid is a useful reagent for organic synthesis.
General Description
Phenylpyruvic acid reduces glucose-6-phosphate dehydrogenase activity without pre-incubation.