2-ethylhexyl 2-cyanoacetate

• ChemBase ID: 112544
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: CCCCC(CC)COC(=O)CC#N
• Canonical SMILES: CCCCC(COC(=O)CC#N)CC
• InChI: InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3
• InChIKey: ZNYBQVBNSXLZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 2-cyanoacetate
• IUPAC Traditional name: 2-ethylhexyl 2-cyanoacetate
• Synonyms: 2-ETHYLHEXYLCYANOACETATE; 2-Ethylhexyl cyanoacetate; 氰乙酸异辛酯

Database IDs

• CAS Number: 13361-34-7
• EC Number: 236-425-5
• MDL Number: MFCD00019843
• Beilstein Number: 9123382
• PubChem SID: 162098197
• PubChem CID: 96359

CALCULATED PROPERTIES

• Acid pKa: 8.980924
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8951602
• LogD (pH = 7.4): 2.8840625
• Log P: 2.8953035
• Molar Refractivity: 54.8844 cm^3
• Polarizability: 21.600834 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C/11 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.975 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.); n20/D 1.439

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC)
• Grade: purum
• Linear Formula: NCCH2CO2CH2CH(C2H5)(CH2)3CH3

DETAILS

MP Biomedicals - 05224572

MP Biomedicals Rare Chemical collection