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

HCID 69798

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Basic information

CAS: 759-24-0
Standard SMILES: CCOC(=O)C(C(=O)OCC)C(C)(C)C
InChIKey: RJNICNBRGVKNSR-UHFFFAOYSA-N
Molecular formula: C11H20O4
Average molar mass: 216.27 g/mol
Monoisotopic mass: 216.13615912

Names & identifiers

Preferred name: 1,3-Diethyl 2-(1,1-dimethylethyl)propanedioate
IUPAC: diethyl 2-tert-butylpropanedioate
English name: Diethyl tert-butylmalonate
Molecular formula: C11H20O4
Molecular weight: 216.27

Names & synonyms

759-24-0Diethyl (1,1-dimethylethyl)malonateDTXSID502268191,3-Diethyl 2-(1,1-dimethylethyl)propanedioateRefChem:1052823DTXCID30149310212-067-5Diethyl tert-butylmalonateDiethyl 2-(tert-butyl)malonateDiethyl t-butylmalonatediethyl 2-tert-butylpropanedioateMFCD00009152

Show more names

AURORA KA-6574Diethyl 2-tert-butylmalonateDiethyl tert-butylmalonate 96%2-tert-Butylmalonic acid diethyl esterN-(4-butylphenyl)-3-pyridinecarboxamide

1,3-diethyl 2-tert-butylpropanedioateQ84FCS2AEBPropanedioic acid, (1,1-dimethylethyl)-, diethyl esterNSC-5178EINECS 212-067-5UNII-Q84FCS2AEBSCHEMBL334770Diethyl tert-butylpropanedioate

Database identifiers

CAS: 759-24-0
PubChem CID: 69798
DTXSID: DTXSID50226819
UNII: Q84FCS2AEB
EC Number: 212-067-5
Nikkaji: J193.121K

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 15
Formal charge: 0
Complexity: 209

Physicochemical properties

Boiling point: 102 · 102-104 °C/11 mmHg (lit.)
Density: 1.014 g/mL · 1.014 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.425(lit.)
Flash point: 195 °F · 195 °F
pka: 13.74 · 13.74±0.46(Predicted)
form: liquid
Water Solubility: Immiscible with water.
BRN: 1781709 · 1781709
InChI: 1S/C11H20O4/c1-6-14-9(12)8(11(3,4)5)10(13)15-7-2/h8H,6-7H2,1-5H3
InChIKey: RJNICNBRGVKNSR-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C(=O)OCC)C(C)(C)C
EWG's Food Scores: 1 · 1
FDA UNII: 84 FCS2AEB · Q84FCS2AEB
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210e-P280a-P370+P378a-P403+P235-P501a

Chemistry & industry

Applications

UsesDiethyl tert-butylmalonate is used in the preparation of enantiomers of 4-tert-butyl-3-isopropyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane 1-sulfide.