benzyl buta-2,3-dienoate

• ChemBase ID: 143348
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C=C=CC(=O)OCc1ccccc1
• Canonical SMILES: C=C=CC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H10O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-8H,1,9H2
• InChIKey: CTUHKECYXJFULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl buta-2,3-dienoate
• IUPAC Traditional name: benzyl buta-2,3-dienoate
• Synonyms: 2,3-Butadienoic acid benzyl ester; Benzyl 2,3-butadienoate; 苄基 2,3-丁二烯酸酯; 2,3-丁二烯酸苄酯

Database IDs

• CAS Number: 187661-86-5
• MDL Number: MFCD16621434
• PubChem SID: 162237568
• PubChem CID: 12191165

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8735697
• LogD (pH = 7.4): 2.8735697
• Log P: 2.8735697
• Molar Refractivity: 50.9548 cm^3
• Polarizability: 19.506348 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.059 g/mL at 25 °C
• Refractive Index: n20/D 1.545

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H10O2

DETAILS

Sigma Aldrich - 714992

Packaging
500 mg in glass bottle