Basic information
- CAS
13361-31-4- Standard SMILES
CC(C)COC(=O)CC#N- InChIKey
HRGQEKKNLHJZGZ-UHFFFAOYSA-N- Molecular formula
- C7H11NO2
- Average molar mass
- 141.17 g/mol
- Monoisotopic mass
- 141.07897859
Names & identifiers
- Preferred name
- Isobutyl cyanoacetate
- IUPAC
- 2-methylpropyl 2-cyanoacetate
- English name
- Isobutyl cyanoacetate
- Molecular formula
- C7H11NO2
- Molecular weight
- 141.17
Names & synonyms
Isobutyl cyanoacetate13361-31-4Isobutyl 2-cyanoacetate2-methylpropyl 2-cyanoacetateAcetic acid, cyano-, 2-methylpropyl esterCyanoacetic Acid Isobutyl EsterCyanoacetic acid, isobutyl esterID1WNZ1D0SEINECS 236-422-9BRN 1761677ACETIC ACID, CYANO-, ISOBUTYL ESTERAcetic acid, 2-cyano-, 2-methylpropyl ester
Show more names
IBCYCyanoacetic acid isobutylIsobutyl Cyanoacetate >CYANOACETIC ISOBUTYL ESTERISOBUTYL CYANOACETATE, 99+%2-METHYLPROPYL CYANOACETATEcyano-aceticaciisobutylester
DTXSID6065424ACETIC ACID, CYANO-, ISO-BUTYL ESTERRefChem:791627DTXCID9034159236-422-9Isobutyryl cyanoacetateMFCD00044320cyanoacetic acid 2-methylpropyl ester
Database identifiers
- CAS
13361-31-4- PubChem CID
- 25918
- DTXSID
DTXSID6065424- UNII
- ID1WNZ1D0S
- EC Number
- 236-422-9
- Nikkaji
- J79.208J
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 154
Experimental & physicochemical properties
SpringerMaterials PropertiesSurface tension
Physicochemical properties
- Boiling point
- 112 °C · 112 °C (16 mmHg)
- Density
- 0.99 · 0.99
- refractive index
- 1.4212 · 1.4212-1.4232
- Flash point
- 106 °C · 106 °C
- pka
- 2.84 · 2.84±0.10(Predicted)
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- IMMISCIBLE
- CAS DataBase Reference
- 13361 · 13361-31-4(CAS DataBase Reference)
- FDA UNII
- 1 WNZ1D0S · ID1WNZ1D0S
- EPA Substance Registry System
- 2 · Acetic acid, cyano-, 2-methylpropyl ester (13361-31-4)
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- tsca
- TSCA listed
- rtecs
- AG4250000
- hs_code
- 29269090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-cyano-, 2-methylpropyl ester: INACTIVE
Applications
UsesIsobutyl Cyanoacetate is a useful research chemical.
Suppliers91 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Related reactions
4 records
Compound notes
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