ethyl 2-methylpent-4-enoate

• ChemBase ID: 90522
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: O(C(=O)C(CC=C)C)CC
• Canonical SMILES: CC(C(=O)OCC)CC=C
• InChI: InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3
• InChIKey: BDBGKYIBDXAVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylpent-4-enoate
• IUPAC Traditional name: ethyl 2-methylpent-4-enoate
• Synonyms: 2-Methyl-4-pentenoic acid ethyl ester; Ethyl 2-methyl-4-pentenoate; Ethyl 2-methyl-4-pentenoate; 2-甲基-4-戊酸乙酯; 2-甲基-4-戊烯酸乙酯

Database IDs

• CAS Number: 53399-81-8
• EC Number: 258-520-0
• MDL Number: MFCD00010235
• Beilstein Number: 1753406
• PubChem SID: 162077319; 24901732; 24859312
• PubChem CID: 62024
• FEMA ID: 3489
• Council of Europe Number: 10613
• Flavis Number: 9.527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1080277
• LogD (pH = 7.4): 2.1080277
• Log P: 2.1080277
• Molar Refractivity: 40.6089 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: 153-155 °C(lit.); 153-155°C; 153-155°C
• Flash Point: 105.8 °F; 40°C; 40°C(104°F); 41 °C
• Density: 0.873; 0.873 g/mL at 25 °C(lit.); 0.880
• Refractive Index: 1.4160; n20/D 1.417(lit.)
• Organoleptic: banana; green

Safety Information

• Storage Warning: Irritant
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: Halal; Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: H2C=CHCH2CH(CH3)CO2C2H5

DETAILS

Sigma Aldrich - 322369

Packaging
25 g in glass bottle

Sigma Aldrich - W348902

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum