Methyl 2-cyano-3-methylcrotonate
Basic information
- CAS
6666-75-7- Standard SMILES
COC(=O)C(C#N)=C(C)C- InChIKey
UQJYFFMPKAPLJX-UHFFFAOYSA-N- Molecular formula
- C7H9NO2
- Average molar mass
- 139.15 g/mol
- Monoisotopic mass
- 139.06332853
Names & identifiers
- Preferred name
- Methyl 2-cyano-3-methylcrotonate
- IUPAC
- methyl 2-cyano-3-methylbut-2-enoate
- English name
- Methyl 2-cyano-3-methylcrotonate
- Molecular formula
- C7H9NO2
- Molecular weight
- 139.15
Names & synonyms
methyl 2-cyano-3-methylcrotonateRefChem:814355654-655-86666-75-7Methyl 2-Cyano-3-methyl-2-butenoatemethyl 2-cyano-3-methylbut-2-enoatemethyl 2-cyano-3-methyl-but-2-enoateMFCD00085476NSC66529Methyl2-Cyano-3-methyl-2-butenoateSCHEMBL2773358DTXSID70290097
Show more names
NSC 66529Methyl 2-cyano-2-(isopropylidene)acetate2-cyano-3-methyl-2-butenoic acid methyl ester2-Butenoic acid, 2-cyano-3-methyl-, methyl esterMethyl alpha-cyano-alpha-(isopropylidene)acetate
UQJYFFMPKAPLJX-UUQJYFFMPKAPLJX-UHFFFAOYSA-NAC2392NSC-66529AKOS022633784CS-10175DA-32987SY035925
Database identifiers
- CAS
6666-75-7- PubChem CID
- 248907
- DTXSID
DTXSID70290097- EC Number
- 654-655-8
- Nikkaji
- J1.061.493G
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- form
- liquid
- color
- Clear, colourless
- InChI
- InChI=1S/C7H9NO2/c1-5(2)6(4-8)7(9)10-3/h1-3H3
- InChIKey
- UQJYFFMPKAPLJX-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)/C(/C#N)=C(/C)\C
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H319-H335-H312+H332-H315
- Precautionary statements
- 280 · P280-P301+P310-P305+P351+P338
- HS Code
- 2926907090 · 2926907090
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2926907090
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H319-H335-H312+H332-H315
- Precautionary statements
- P280-P301+P310-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 2-Cyano-3-methylbut-2-enoate is used as a reactant in the preparation of pyrones and pyridines via cyclization of ylidenemalononitrile and ylidenecyanoacetate enamines.
Suppliers
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Related reactions
3 records
Compound notes
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