ethyl 4-methylpent-4-enoate

• ChemBase ID: 146315
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCOC(=O)CCC(=C)C
• Canonical SMILES: CCOC(=O)CCC(=C)C
• InChI: InChI=1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h2,4-6H2,1,3H3
• InChIKey: RRTBSPBUHUUTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methylpent-4-enoate
• IUPAC Traditional name: ethyl 4-methylpent-4-enoate
• Synonyms: Ethyl 4-methyl-4-pentenoate; 4-甲基-4-戊烯酸乙酯

Database IDs

• CAS Number: 4911-54-0
• MDL Number: MFCD00075160
• PubChem SID: 24860640; 162240513
• PubChem CID: 3416433

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8084028
• LogD (pH = 7.4): 1.8084028
• Log P: 1.8084028
• Molar Refractivity: 40.3164 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 °C/20 mmHg(lit.)
• Flash Point: 136.4 °F; 58 °C
• Density: 0.891 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.425(lit.)

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 95%
• Linear Formula: H2C=C(CH3)CH2CH2CO2C2H5

DETAILS

Sigma Aldrich - 339393

Packaging
1, 5 g in glass bottle