ethyl 2-methylidenepentanoate

• ChemBase ID: 139476
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CCCC(=C)C(=O)OCC
• Canonical SMILES: CCCC(=C)C(=O)OCC
• InChI: InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h3-6H2,1-2H3
• InChIKey: MXUMJFMINXROCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylidenepentanoate
• IUPAC Traditional name: ethyl 2-methylidenepentanoate
• Synonyms: Ethyl 2-propylacrylate; 2-丙基丙烯酸乙酯

Database IDs

• CAS Number: 3550-06-9
• MDL Number: MFCD05664268
• PubChem SID: 162233724; 24881269
• PubChem CID: 11844669

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5536704
• LogD (pH = 7.4): 2.5536704
• Log P: 2.5536704
• Molar Refractivity: 40.3682 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: 141 °C(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 0.880 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4234(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38-42/43
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Contains: 150 ppm BHT as inhibitor
• Empirical Formula (Hill Notation): C8H14O2

DETAILS

Sigma Aldrich - 590118

Packaging
250 mg in glass bottle