Basic information
- CAS
20577-73-5- Standard SMILES
COC(=O)C(=O)CC(=O)c1ccccc1- InChIKey
AQYAHPDSJAFBOS-UHFFFAOYSA-N- Molecular formula
- C11H10O4
- Average molar mass
- 206.19 g/mol
- Monoisotopic mass
- 206.0579088
Names & identifiers
- Preferred name
- Methyl 2,4-dioxo-4-phenylbutanoate
- IUPAC
- methyl 2,4-dioxo-4-phenylbutanoate
- English name
- Methyl 2,4-dioxo-4-phenylbutanoate
- Molecular formula
- C11H10O4
- Molecular weight
- 206.19
Names & synonyms
methyl 2,4-dioxo-4-phenylbutanoateDTXSID60308731RefChem:157225DTXCID80259857817-415-5AQYAHPDSJAFBOS-UHFFFAOYSA-N20577-73-5MFCD00225528methyl 2,4-dioxo-4-phenyl-butanoatebenzenebutanoic acid, alpha,gamma-dioxo-, methyl esterCHEMBL177429methyl benzoylpyruvate
Show more names
NSC 208703AKOS BBS-00001161SALOR-INT L499196-1EAMethyl 2,4-dioxo-4-phenylbutyrate2,4-dioxo-4-phenylbutanoic acid methyl ester2,4-diketo-4-phenyl-butyric acid methyl ester
2,4-Dioxo-4-phenyl-butyric acid methyl esterNSC208703SCHEMBL1109662Methyl ?,?-Dioxobenzenebutanoate; Methyl 2,4-Dioxo-4-phenylbutyrate; Methyl 4-Phenyl-2,4-dioxobutanoate; Methyl Benzoylpyruvate; NSC 208703; ?,?-Dioxobenzenebutanoic Acid Methyl EsterBenzenebutanoic acid, |A,|A-dioxo-, methyl esterALBB-022011Methyl 4-phenyl-2,4-dioxobutanoateBBL028426
Database identifiers
- CAS
20577-73-5- PubChem CID
- 308117
- DTXSID
DTXSID60308731- ChEMBL
CHEMBL177429- EC Number
- 817-415-5
- Nikkaji
- J479.922D
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Melting point
- 59 · 59-60°C
- Boiling point
- 335.6 · 335.6±25.0 °C(Predicted)
- Density
- 1.205 · 1.205±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chlroform (Slightly), DMSO (Slightly)
- pka
- 5.95 · 5.95±0.23(Predicted)
- form
- Solid
- color
- Light Brown to Brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
- HazardClass
- IRRITANT
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
UsesMethyl 2,4-Dioxo-4-phenylbutanoate can be used for antimicrobial activity.
Upstream & downstream products
Downstream products
Suppliers53 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
Suzhou Victorypharm Co.,Ltd.+86-13916956214 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
苏州维塔力生物医药有限公司512-68242903 13916956214 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited
Related reactions
3 records
Compound notes
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