ethyl 2-cyano-3-methylbut-2-enoate

• ChemBase ID: 54028
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C(=C(C(=O)OCC)C#N)(C)C
• Canonical SMILES: CCOC(=O)C(=C(C)C)C#N
• InChI: InChI=1S/C8H11NO2/c1-4-11-8(10)7(5-9)6(2)3/h4H2,1-3H3
• InChIKey: PZMDAADKKAXROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-methylbut-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-methylbut-2-enoate
• Synonyms: 2-Cyano-3-methyl-but-2-enoic acid ethyl ester; ETHYL-2-CYANO-3-METHYLCROTONATE; Ethyl 2-cyano-3-methyl-2-butenoate; ETHYL 2-CYANO-3-METHYLCROTONATE; 2-Cyano-3-methylcrotonic acid ethyl ester; Ethyl 2-cyano-3-methyl-2-butenoate; Ethyl 2-cyano-3-methylcrotonate; 2-氰基-3-甲基丁烯酸乙酯; 2-氰基-3-甲基巴豆酸乙酯

Database IDs

• CAS Number: 759-58-0
• MDL Number: MFCD00009135
• Beilstein Number: 507839
• PubChem SID: 162058791; 24858805
• PubChem CID: 136573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7108375
• LogD (pH = 7.4): 1.7108375
• Log P: 1.7108375
• Molar Refractivity: 41.8182 cm^3
• Polarizability: 15.847053 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 20°C
• Boiling Point: 120-122°C/20mm; 98-99 °C/1 mmHg(lit.)
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 1.014; 1.014 g/mL at 25 °C(lit.)
• Refractive Index: 1.4660; n20/D 1.464(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-37/39; 9-23-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: (CH3)2C=C(CN)CO2C2H5

DETAILS

MP Biomedicals - 05220942

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 310581

Packaging
5 g in glass bottle