2-[(butylcarbamoyl)oxy]ethyl prop-2-enoate

• ChemBase ID: 146010
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: CCCCNC(=O)OCCOC(=O)C=C
• Canonical SMILES: CCCCNC(=O)OCCOC(=O)C=C
• InChI: InChI=1S/C10H17NO4/c1-3-5-6-11-10(13)15-8-7-14-9(12)4-2/h4H,2-3,5-8H2,1H3,(H,11,13)
• InChIKey: FLKHVLRENDBIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(butylcarbamoyl)oxy]ethyl prop-2-enoate
• IUPAC Traditional name: 2-[(butylcarbamoyl)oxy]ethyl prop-2-enoate
• Synonyms: 2-[[(Butylamino)carbonyl]oxy]ethyl acrylate; 2-[[(丁基氨基)羰基]氧代]丙烯酸乙酯

Database IDs

• CAS Number: 63225-53-6
• EC Number: 264-036-0
• MDL Number: MFCD02093631
• PubChem SID: 162240210; 24873094
• PubChem CID: 113159

CALCULATED PROPERTIES

• Acid pKa: 15.676958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8772277
• LogD (pH = 7.4): 1.8772277
• Log P: 1.8772277
• Molar Refractivity: 54.9513 cm^3
• Polarizability: 21.631107 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)

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
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: H2C=CHCO2CH2CH2O2CNH(CH2)3CH3

DETAILS

Sigma Aldrich - 496952

Packaging
100, 500 mL in poly bottle