2-methylpropyl prop-2-enoate

• ChemBase ID: 107095
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC(C)COC(=O)C=C
• Canonical SMILES: C=CC(=O)OCC(C)C
• InChI: InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3
• InChIKey: CFVWNXQPGQOHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl prop-2-enoate
• IUPAC Traditional name: isobutyl acrylate
• Synonyms: ISOBUTYL ACRYLATE; Isobutyl acrylate; Acrylic acid isobutyl ester; 丙烯酸异丁酯

Database IDs

• CAS Number: 106-63-8
• EC Number: 203-417-8
• MDL Number: MFCD00042865
• Beilstein Number: 1749388
• PubChem SID: 162093403; 24845197; 24867294
• PubChem CID: 7819

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.156478
• LogD (pH = 7.4): 2.156478
• Log P: 2.156478
• Molar Refractivity: 35.8047 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -61°C; -65°C
• Boiling Point: 132 °C(lit.); 139°C
• Flash Point: 32 °C; 32°C(89°F); 89.6 °F
• Density: 0.888; 0.888 g/mL at 20 °C; 0.8896 g/ml; 0.89 g/mL at 25 °C(lit.)
• Refractive Index: 1.4150; n20/D 1.414; n20/D 1.414(lit.)

Safety Information

• RTECS: AT2100000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2527; UN2527
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21-38-43; R:10-20/21-38-43
• Safety Statements: 2-9-24-37; 9-24-37; S:9-24-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H312-H315-H317-H332; H226-H312-H332-H315-H317
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2527 3/PG 3

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%, stab with 100ppm 4-methoxyphenol
• Grade: purum
• Impurities: ≤0.1% water
• Contains: ~0.0015% hydroquinone monomethylether as stabilizer; 10-20 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: CH2=CHCOOCH2CH(CH3)2

DETAILS

MP Biomedicals - 05202526

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 436305

Packaging
1 L in glass bottle
250 mL in glass bottle