1,3-Diethyl 2-(1-methylbutyl)propanedioate

HCID 95449CAS 117-47-5

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Basic information

Standard SMILES: CCCC(C)C(C(=O)OCC)C(=O)OCC
InChIKey: RQFSNEWORATSCC-UHFFFAOYSA-N
Molecular formula: C12H22O4
Average molar mass: 230.3 g/mol
Monoisotopic mass: 230.15180918

Names & identifiers

Preferred name: 1,3-Diethyl 2-(1-methylbutyl)propanedioate
IUPAC: diethyl 2-pentan-2-ylpropanedioate
English name: Diethyl (1-methylbutyl)malonate
Molecular formula: C12H22O4
Molecular weight: 230.3

Names & synonyms

117-47-5Diethyl (1-methylbutyl)malonateDTXSID2012679101,3-Diethyl 2-(1-methylbutyl)propanedioateRefChem:1052824DTXCID901698544204-193-4Diethyl (2-pentyl)malonateDiethyl 1-MethylbutylmalonateDiethyl 2-(pentan-2-yl)malonatediethyl 2-pentan-2-ylpropanedioate1-Methylbutyl malonic ester

Show more names

Diethyl (1-methylbutal)malonateDIETHYL SEC-AMYLMALONATEDIETHYL 1-METHYLBUTYLMALONATE: 87.8%1-METHYLBUTYLMALONIC ACID DIETHYL ESTER2-(1-methylbutyl)malonic acid diethyl ester2-pentan-2-ylpropanedioic acid diethyl ester(1-Methylbutyl)propanedioic acid diethyl ester

Propanedioic acid, 2-(1-methylbutyl)-, 1,3-diethyl ester1-(Methylbutyl)malonic acid diethyl esterMFCD00051558Diethyl sec-amyl malonate1,3-diethyl 2-(pentan-2-yl)propanedioate1-(Methylbutyl)malonic Acid Diethyl Ester; Diethyl (1-Methylbutyl)malonate; NSC 10820; NSC 62700; (1-Methylbutyl)-propanedioic Acid Diethyl EsterEINECS 204-193-4(1-methylbutyl)-malonic acid diethyl ester

Database identifiers

CAS: 117-47-5
PubChem CID: 95449
DTXSID: DTXSID201267910
EC Number: 204-193-4
Nikkaji: J148.055C

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 9
Heavy atoms: 16
Formal charge: 0
Complexity: 207

Physicochemical properties

Boiling point: 118 · 118-119°C 9mm
Density: 0 · 0,97 g/cm3
refractive index: 1.427 · 1.4270
Flash point: 118 · 118-119°C/9mm
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 12.69 · 12.69±0.59(Predicted)
form: Oil
color: Clear Colourless
CAS DataBase Reference: 117 · 117-47-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

Safety data

risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313

Chemistry & industry

Applications

UsesDiethyl 1-Methylbutylmalonate is used in the in vitro reaction of barbiturates with formaldehyde to evaluate forensic toxicology on the cause of death.