Diethyl isopropylidenemalonate

HCID 81255

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Basic information

CAS: 6802-75-1
Standard SMILES: CCOC(=O)C(C(=O)OCC)=C(C)C
InChIKey: WEISAZNMMVPNTH-UHFFFAOYSA-N
Molecular formula: C10H16O4
Average molar mass: 200.23 g/mol
Monoisotopic mass: 200.10485899

Names & identifiers

Preferred name: Diethyl isopropylidenemalonate
IUPAC: diethyl 2-propan-2-ylidenepropanedioate
English name: Diethyl isopropylidenemalonate
Molecular formula: C10H16O4
Molecular weight: 200.23

Names & synonyms

Diethyl isopropylidenemalonate6802-75-1Propanedioic acid, (1-methylethylidene)-, diethyl esterEINECS 229-876-4AI3-04936DTXSID10218210NSC 127864NSC 408244RefChem:587236DTXCID30140701229-876-4diethyl 2-(propan-2-ylidene)malonate

Show more names

Diethyl isopropylideDiethyl isopropylidenemaloteDiethylIsopropylidenemalonate>Diethyl isopropylidenemalonate 97%Diethyl 2-isopropylidenepropandioateDIETHYL ISOPROPYLIDENEMALONATE FOR SYNTH

diethyl 2-propan-2-ylidenepropanedioateDIETHYLISOPROPYLIDENEMALONATEMFCD00009147Diethyl 2-(1-methylethylidene)malonateMalonic acid, isopropylidene-, diethyl esterIsopropylidenemalonic Acid Diethyl Ester2-isopropylidene-malonic acid diethyl esterSCHEMBL226561

Database identifiers

CAS: 6802-75-1
PubChem CID: 81255
DTXSID: DTXSID10218210
EC Number: 229-876-4
Nikkaji: J117.456H

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 93 · 93-94 °C
Boiling point: 175 · 175-178 °C/120 mmHg (lit.)
Density: 1.021 g/mL · 1.021 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.451(lit.)
Flash point: 229 °F · 229 °F
storage temp.: 2 · Sealed in dry,2-8°C
form: clear liquid
color: Colorless to Almost colorless
Specific Gravity: 1.021 · 1.021
λmax: 214 nm · 214nm(EtOH)(lit.)
BRN: 1776122 · 1776122
InChI: 1S/C10H16O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h5-6H2,1-4H3
InChIKey: WEISAZNMMVPNTH-UHFFFAOYSA-N
SMILES: CCOC(=O)\C(=C(/C)C)C(=O)OCC
CAS DataBase Reference: 6802 · 6802-75-1(CAS DataBase Reference)
NIST Chemistry Reference: Diethyl isopropylidenemalonate(6802-75-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
HS Code: 29171900 · 29171900
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS ClassificationNot Classified

Hazard information

Regulatory InformationPropanedioic acid, (1-methylethylidene)-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified