CAS 29148-27-4 Diethyl 2-(p-tolyl)malonate (HCID 570878)

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Basic information

CAS: 29148-27-4
Standard SMILES: CCOC(=O)C(C(=O)OCC)c1ccc(C)cc1
InChIKey: WGBSHZUHSDGHLV-UHFFFAOYSA-N
Molecular formula: C14H18O4
Average molar mass: 250.29 g/mol
Monoisotopic mass: 250.12050906

Names & identifiers

Preferred name: Diethyl 2-(p-tolyl)malonate
IUPAC: diethyl 2-(4-methylphenyl)propanedioate
English name: DIETHYL 2-(P-TOLYL)MALONATE
Molecular formula: C14H18O4
Molecular weight: 250.29

Names & synonyms

Diethyl 2-(p-tolyl)malonate29148-27-4Diethyl (4-Methylphenyl)malonatediethyl 2-(4-methylphenyl)propanedioatePropanedioic acid, 2-(4-methylphenyl)-, 1,3-diethyl esterDiethyl 2-(4-methylphenyl)malonatediethyl 2-(4-methylphenyl)propane-1,3-dioate(4-methylphenyl)malonic acid diethyl esterSCHEMBL490300diethyl 2-(p-tolyl)-malonatediethyl(4-methylphenyl)malonateSCHEMBL4068942

Show more names

RARECHEM AL BI 0612

DTXSID20341184Diethyl 2-(p-tolyl)malonate, 95%SBB0537702-p-Tolyl-malonic acid diethyl esterDiethyl (4-methylphenyl)propanedioateAKOS009158135Diethyl 2-(4-methylphenyl)malonate #ST50319928

Database identifiers

CAS: 29148-27-4
PubChem CID: 570878
DTXSID: DTXSID20341184
Nikkaji: J1.368.673D

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 18
Formal charge: 0
Complexity: 262

Physicochemical properties

Boiling point: 124 · 124-125 °C1 mm Hg(lit.)
Density: 1.054 g/mL · 1.054 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.492(lit.)
Flash point: 230 °F · >230 °F
pka: 12.19 · 12.19±0.46(Predicted)
form: liquid
InChI: 1S/C14H18O4/c1-4-17-13(15)12(14(16)18-5-2)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3
InChIKey: WGBSHZUHSDGHLV-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C(=O)OCC)c1ccc(C)cc1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: Eyeshields, Gloves
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids