CAS 2985-39-9 2-Benzyl-malonic acid monoethyl ester (HCID 2884867)

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Basic information

CAS: 2985-39-9
Standard SMILES: CCOC(=O)C(Cc1ccccc1)C(=O)O
InChIKey: KDDBSOXJYRJAGU-UHFFFAOYSA-N
Molecular formula: C12H14O4
Average molar mass: 222.24 g/mol
Monoisotopic mass: 222.08920893

Names & identifiers

Preferred name: 2-Benzyl-malonic acid monoethyl ester
IUPAC: 2-benzyl-3-ethoxy-3-oxopropanoic acid
English name: 2-BENZYL-MALONIC ACID MONOETHYL ESTER
Molecular formula: C12H14O4
Molecular weight: 222.24

Names & synonyms

2985-39-92-benzyl-malonic acid monoethyl esterDTXSID90387256RefChem:256587DTXCID403382782-benzyl-3-ethoxy-3-oxopropanoic acidMFCD02215257Benzylmalonic acid monoethyl ester2-(Ethoxycarbonyl)-3-phenylpropanoic acidChemDiv2_000510Propanedioic acid, 2-(phenylmethyl)-, 1-ethyl esterOprea1_084437

Show more names

SCHEMBL4679872-benzylmalonic acid ethyl esterKDDBSOXJYRJAGU-UHFFFAOYSA-NHMS1370H04benzylmalonic acid mono ethyl esterEthyl 2-carboxy-3-phenylpropionate2-benzyl-3-ethoxy-3-oxopropanoicacidAKOS001631817

Database identifiers

CAS: 2985-39-9
PubChem CID: 2884867
DTXSID: DTXSID90387256
Nikkaji: J1.189.081D

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 243

Physicochemical properties

Boiling point: 356.7 · 356.7±30.0 °C(Predicted)
Density: 1.189 · 1.189±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 3.48 · 3.48±0.10(Predicted)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338