benzyl 2-methylidenebutanoate

• ChemBase ID: 153045
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: CCC(=C)C(=O)OCc1ccccc1
• Canonical SMILES: CCC(=C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8H,2-3,9H2,1H3
• InChIKey: DGMZHLOQOORCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-methylidenebutanoate
• IUPAC Traditional name: benzyl 2-methylidenebutanoate
• Synonyms: Benzyl 2-ethyl acrylate; 2-乙基丙烯酸苄基酯

Database IDs

• MDL Number: MFCD06200690
• PubChem SID: 162247185; 24881060
• PubChem CID: 16217348

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.476767
• LogD (pH = 7.4): 3.476767
• Log P: 3.476767
• Molar Refractivity: 55.6312 cm^3
• Polarizability: 21.901333 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-28-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 99%
• Linear Formula: H2C=C(C2H5)CO2CH2C6H5

DETAILS

Sigma Aldrich - 589136

Packaging
250 mg in glass bottle