Methyl 4-methoxy-beta-oxobenzenepropanoate

HCID 2759699

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Basic information

CAS: 22027-50-5
Standard SMILES: COC(=O)CC(=O)c1ccc(OC)cc1
InChIKey: VXXOASOINNOPGR-UHFFFAOYSA-N
Molecular formula: C11H12O4
Average molar mass: 208.21 g/mol
Monoisotopic mass: 208.07355886

Names & identifiers

Preferred name: Methyl 4-methoxy-beta-oxobenzenepropanoate
IUPAC: methyl 3-(4-methoxyphenyl)-3-oxopropanoate
English name: Methyl 3-(4-methoxyphenyl)-3-oxopropionate
Molecular formula: C11H12O4
Molecular weight: 208.21

Names & synonyms

22027-50-5DTXSID10885188RefChem:816502DTXCID001024582Methyl 4-methoxy-beta-oxobenzenepropanoate244-732-0Benzenepropanoic acid, 4-methoxy-beta-oxo-, methyl estermethyl 3-(4-methoxyphenyl)-3-oxopropanoateMethyl 3-(4-methoxyphenyl)-3-oxopropionateMethyl 4-methoxybenzoylacetateMethyl 3-(4-methoxyphenyl)-3-oxo-propionate22077-50-5

Show more names

EINECS 244-732-0MTHYL4-METHOXYBENZOYLACETATEMETHY 4-METHOXYBENZOYLACETATEMethyl 4-methoxy-β-oxobenzenepropanoateMethyl-3-(p-methoxyphenyl)-3-oxopropionatmethyl 3-(p-methoxyphenyl)-3-oxopropionate

3-(4-Methoxyphenyl)-3-oxo-propionic acid methylesterMFCD010820333-(4-Methoxyphenyl)-3-oxo-propionic acid methyl esterMethyl4-methoxybenzoylacetate3-(4-methoxyphenyl)-3-oxopropionic acid methyl esterSCHEMBL1398724SCHEMBL10543820CBI-BB ZERO/004684

Database identifiers

CAS: 22027-50-5
PubChem CID: 2759699
DTXSID: DTXSID10885188
EC Number: 244-732-0
Nikkaji: J225.524C

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 229

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 40 · 40-42°C
Boiling point: 135 °C/0.27mm · 135°C/0.27mm
Density: 1.147 · 1.147±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 10.31 · 10.31±0.25(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 22027 · 22027-50-5(CAS DataBase Reference)
EPA Substance Registry System: 4 · Methyl 4-methoxy-.beta.-oxobenzenepropionate (22027-50-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.