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Cas Database |
| Name |
Isobutyl cyanoacetate |
EINECS | 236-422-9 |
| CAS No. | 13361-31-4 | Density | 0.998 g/cm3 |
| PSA | 50.09000 | LogP | 1.09928 |
| Solubility | Immiscible with water | Melting Point |
-26oC |
| Formula | C7H11NO2 | Boiling Point | 201.7 °C at 760 mmHg |
| Molecular Weight | 141.17 | Flash Point | 82.9 °C |
| Transport Information | N/A | Appearance | Clear colourless liquid |
| Safety | Risk Codes | 36/37/38 | |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Aceticacid, cyano-, 2-methylpropyl ester (9CI);Acetic acid, cyano-, iso-butyl ester(7CI);Acetic acid, cyano-, isobutyl ester (6CI,8CI);Cyanoacetic acid isobutylester; |
Article Data | 2 |
Isobutyl cyanoacetate Chemical Properties
IUPAC Name: 2-Methylpropyl 2-cyanoacetate
CAS: 13361-31-4
EINECS: 236-422-9
Following is the Molecular Structure of Isobutyl cyanoacetate (13361-31-4):
SMILES: N#CCC(=O)OCC(C)C
InChI: InChI=1/C7H11NO2/c1-6(2)5-10-7(9)3-4-8/h6H,3,5H2,1-2H3
InChIKey: HRGQEKKNLHJZGZ-UHFFFAOYAZ
Std.InChI: InChI=1S/C7H11NO2/c1-6(2)5-10-7(9)3-4-8/h6H,3,5H2,1-2H3
Std.InChIKey: HRGQEKKNLHJZGZ-UHFFFAOYSA-N
Molecular Formula: C7H11NO2
Molecular Weight: 141.17
Melting Point: -26℃
Boiling Point: 201.7℃ at 760mmHg
Flash Point: 82.9℃
Molar Volume: 141.3cm3
Density: 0.998g/cm3
Molar Refractivity: 36.12cm3
Surface Tension: 33.9dyne/cm
Polarizability: 14.32 10-24cm3
Enthalpy of Vaporization: 43.79kJ/mol
Vapour Pressure: 0.304mmHg at 25℃
Index of Refraction: 1.424
Isobutyl cyanoacetate Uses
Isobutyl cyanoacetate (13361-31-4) can be used for organic raw material.
Isobutyl cyanoacetate Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 4520mg/kg (4520mg/kg) | Behavioral: Somnolence (General Depressed Activity) Behavioral: Changes In Motor Activity (Specific Assay) Lungs, Thorax, or Respiration: Dyspnea | Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 13FEB1981, |
Isobutyl cyanoacetate Consensus Reports
Reported in EPA TSCA Inventory.
Isobutyl cyanoacetate Safety Profile
Hazard Codes: 
Xi Irritant.
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes,respiratory system and skin.
RTECS: AG4250000
Isobutyl cyanoacetate Specification
Isobutyl cyanoacetate (13361-31-4),which also can be called for Cyanoacetic acia isobutyl ester ; IBCY ; Isobutyryl cyanoacetate ; Isobutylcyanoacetate ; 2-Methylpropyl cyanoacetate ; Acetic acid,cyano-,2-Methylpropyl ester ; Cyano-aceticaci2-methylpropylester ; Cyano-aceticaciisobutylester . Isobutyl cyanoacetate (13361-31-4) is a clear colourless liquid and it's very soluble in water.This chemical should be stored in a cool,dry place.Store in a tightly closed container.Wash thoroughly after handling it.It's stable under normal temperatures and pressures.After decomposition, Isobutyl cyanoacetate (13361-31-4) turned into Carbon monoxide , Oxides of nitrogen and Carbon dioxide .Be attention of it's a poisonous chemical.
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