methyl penta-2,4-dienoate

• ChemBase ID: 152594
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: COC(=O)/C=C/C=C
• Canonical SMILES: COC(=O)/C=C/C=C
• InChI: InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h3-5H,1H2,2H3
• InChIKey: LJDLNNZTQJVBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl penta-2,4-dienoate
• IUPAC Traditional name: methyl penta-2,4-dienoate
• Synonyms: 1,3-Butadiene-1-carboxylic acid methyl ester; 2,4-Pentadienoic acid methyl ester; Methyl 1,3-butadiene-1-carboxylate; Methyl 2,4-pentadienoate; 1,3-丁二烯-1-羧酸甲酯; 2,4-戊二烯酸甲酯

Database IDs

• CAS Number: 1515-75-9
• MDL Number: MFCD00042847
• Beilstein Number: 1743332
• PubChem SID: 24851326; 162246739
• PubChem CID: 6001087

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4393903
• LogD (pH = 7.4): 1.4393903
• Log P: 1.4393903
• Molar Refractivity: 32.3791 cm^3
• Polarizability: 12.063753 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-52 °C/20 mmHg(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 0.964 g/mL at 20 °C
• Refractive Index: n20/D 1.484

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (GC)
• Contains: ~0.5% 2,6-di-tert.-butyl-4-methylphenol as stabilizer
• Linear Formula: CH2CHCHCHCOOCH3

DETAILS

Sigma Aldrich - 18888

Packaging
5 mL in glass bottle