octyl 2-cyanoacetate

• ChemBase ID: 139905
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: CCCCCCCCOC(=O)CC#N
• Canonical SMILES: CCCCCCCCOC(=O)CC#N
• InChI: InChI=1S/C11H19NO2/c1-2-3-4-5-6-7-10-14-11(13)8-9-12/h2-8,10H2,1H3
• InChIKey: MBCTWXWDQMXVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 2-cyanoacetate
• IUPAC Traditional name: octyl 2-cyanoacetate
• Synonyms: Octyl cyanoacetate; 氰基乙酸辛酯

Database IDs

• CAS Number: 15666-97-4
• MDL Number: MFCD00075425
• PubChem SID: 162234152; 24861484
• PubChem CID: 4384482

CALCULATED PROPERTIES

• Acid pKa: 8.9809265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.974756
• LogD (pH = 7.4): 2.9636586
• Log P: 2.9748993
• Molar Refractivity: 55.0138 cm^3
• Polarizability: 21.600834 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95 °C/0.11 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.934 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: NCCH2CO2(CH2)7CH3

DETAILS

Sigma Aldrich - 348953

Packaging
25 g in glass bottle