benzyl (2E)-2-methylbut-2-enoate

• ChemBase ID: 295552
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C/C=C(\C)/C(=O)OCc1ccccc1
• Canonical SMILES: C/C=C(/C(=O)OCc1ccccc1)\C
• InChI: InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+
• InChIKey: QRGSTISKDZCDHV-XCVCLJGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2E)-2-methylbut-2-enoate
• IUPAC Traditional name: benzyl (2E)-2-methylbut-2-enoate
• Synonyms: Benzyl trans-2,3-dimethylacrylate; Benzyl (E)-2-methyl-2-butenoate; Benzyl tiglate; 惕各酸苄酯

Database IDs

• CAS Number: 37526-88-8
• EC Number: 253-544-8
• MDL Number: MFCD00017279
• Beilstein Number: 2556119
• PubChem SID: 180681083
• PubChem CID: 250096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4188333
• LogD (pH = 7.4): 3.4188333
• Log P: 3.4188333
• Molar Refractivity: 56.7037 cm^3
• Polarizability: 21.901333 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 250°C
• Flash Point: 110°C(230°F)
• Density: 1.033
• Refractive Index: 1.5200

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%