Diethyl ethylphenylmalonate

HCID 66450

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Basic information

CAS: 76-67-5
Standard SMILES: CCOC(=O)C(CC)(C(=O)OCC)c1ccccc1
InChIKey: PKRVDBARWFJWEB-UHFFFAOYSA-N
Molecular formula: C15H20O4
Average molar mass: 264.32 g/mol
Monoisotopic mass: 264.13615912

Names & identifiers

Preferred name: Diethyl ethylphenylmalonate
IUPAC: diethyl 2-ethyl-2-phenylpropanedioate
English name: Diethyl 2-ethyl-2-phenylmalonate
Molecular formula: C15H20O4
Molecular weight: 264.32

Names & synonyms

Diethyl 2-ethyl-2-phenylmalonate76-67-5Diethyl ethylphenylmalonateDiethyl ethyl(phenyl)malonatePropanedioic acid, ethylphenyl-, diethyl esterMalonic acid, ethylphenyl-, diethyl ester1IH5RQ922ZNSC 5631NSC-5631EINECS 200-978-0AI3-23846Propanedioic acid, 2-ethyl-2-phenyl-, 1,3-diethyl ester

Show more names

DIETHYL ETHYLPHENYLPROPANEDIOATETIMTEC-BB SBB008439Diethyl phenyl ethylETHYL ETHYLPHENYLMALONATEPhenylethyldiethylmalonateDIETHYL PHENYL ETHYL MALONATEDiethyl 2-ethyl-2-phenylmaloteDiethylEthyl(phenyl)malonate>DIETHYL 2-ETHYL-2-PHENYLMALONATE

DTXSID5058802RefChem:587221DTXCID4047834Malonic acid, ethylphenyl-, diethyl ester (8CI)200-978-0InChI=1/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3Hdiethyl 2-ethyl-2-phenylpropanedioateMFCD00040759

Database identifiers

CAS: 76-67-5
PubChem CID: 66450
DTXSID: DTXSID5058802
UNII: 1IH5RQ922Z
EC Number: 200-978-0
Nikkaji: J192.558J

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 19
Formal charge: 0
Complexity: 287

Physicochemical properties

Melting point: -7 °C · -7 °C
Boiling point: 185 °C/15 · 185 °C/15 mmHg (lit.)
Density: 1.07 g/mL · 1.07 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.491(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Oil
color: Colourless
BRN: 668299 · 668299
InChI: 1S/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
InChIKey: PKRVDBARWFJWEB-UHFFFAOYSA-N
SMILES: CCOC(=O)C(CC)(C(=O)OCC)c1ccccc1
CAS DataBase Reference: 76 · 76-67-5(CAS DataBase Reference)
FDA UNII: 1 IH5RQ922Z · 1IH5RQ922Z
NIST Chemistry Reference: Ethylphenylmalonic acid diethyl ester(76-67-5)
EPA Substance Registry System: Propanedioic acid, ethylphenyl-, diethyl ester (76-67-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
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
PPE: Eyeshields, Gloves
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29173990 · 29173990
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29173990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPropanedioic acid, 2-ethyl-2-phenyl-, 1,3-diethyl ester: INACTIVE

Applications

UsesDiethyl Ethylphenylmalonate is used in the synthesis of Barbital (B118500) and barbiturate compounds displaying pharmacological properties.

Upstream & downstream products

Upstream raw materials

Downstream products

Primidone Phenobarbital

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

上海沛灵生物科技有限公司13127581762 13127581762 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

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Compound notes

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