Diethyl isopropylmalonate

HCID 12966

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Basic information

CAS: 759-36-4
Standard SMILES: CCOC(=O)C(C(=O)OCC)C(C)C
InChIKey: BYQFBFWERHXONI-UHFFFAOYSA-N
Molecular formula: C10H18O4
Average molar mass: 202.25 g/mol
Monoisotopic mass: 202.12050906

Names & identifiers

Preferred name: Diethyl isopropylmalonate
IUPAC: diethyl 2-propan-2-ylpropanedioate
English name: Diethyl isopropylmalonate
Molecular formula: C10H18O4
Molecular weight: 202.25

Names & synonyms

DIETHYL ISOPROPYLMALONATE759-36-4Propanedioic acid, (1-methylethyl)-, diethyl esterEINECS 212-068-0NSC 1007AI3-05608DTXSID60226820RefChem:587237DTXCID90149311212-068-0InChI=1/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4HDiethyl 2-isopropylmalonate

Show more names

DEIPMDiethyl isopropylDiethyl isopropylMalDiethylIsopropyMalonateDiethylisopropylmalonatDiethyl isopropylmaloteDiethylIsopropylmalonate>

Isopropyl diethyl malonate1,3-diethyl 2-(propan-2-yl)propanedioatediethyl 2-propan-2-ylpropanedioateEthyl isopropylmalonateIsopropylmalonic acid diethyl esterMFCD00040491diethyl 2-isopropylpropanedioate2-isopropyl-malonic acid diethyl ester

Database identifiers

CAS: 759-36-4
PubChem CID: 12966
DTXSID: DTXSID60226820
EC Number: 212-068-0
Nikkaji: J26.288I

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 14
Formal charge: 0
Complexity: 180

Physicochemical properties

Boiling point: 62 °C/0.35 · 62 °C/0.35 mmHg (lit.)
Density: 0.981 g/mL · 0.981 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.42(lit.)
Flash point: 198 °F · 198 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
pka: 13.43 · 13.43±0.46(Predicted)
color: Colourless
BRN: 1101711 · 1101711
InChI: InChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3
InChIKey: BYQFBFWERHXONI-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C(C)C)C(OCC)=O
CAS DataBase Reference: 759 · 759-36-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
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: 24 · 24/25
RIDADR: 1993 · NA1993
WGK Germany: 1 · 1
HazardClass: IRRITANT
HS Code: 29171900 · 29171900
Storage Class: 10 · 10 - Combustible liquids
Excepted Quantities: Non-Hazardous

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Propanedioic acid, (1-methylethyl)-, diethyl ester

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 1
ridadr: NA1993
hs_code: 29171900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Excepted Quantities: Non-Hazardous
Precautionary statements: P210e-P280a-P370+P378a-P403+P235-P501a

Chemistry & industry

Applications

UsesDiethyl Isopropylmalonate can be used to treat CCR2-mediated disease.

General DescriptionDiethyl isopropylmalonate reacts with chalcone by Michael addition, under high pressure and fluoride catalyst, to form compounds having quarternary C atoms.