ethyl 3-methylbut-2-enoate

• ChemBase ID: 109379
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCOC(=O)C=C(C)C
• Canonical SMILES: CCOC(=O)C=C(C)C
• InChI: InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3
• InChIKey: UTXVCHVLDOLVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methylbut-2-enoate
• IUPAC Traditional name: ethyl 3-methylbut-2-enoate
• Synonyms: ETHYL β,β'-DIMETHYLACRYLATE; Ethyl 3-methylcrotonate; Ethyl 3,3-dimethylacrylate; Ethyl 3-methylbut-2-enoate; 3-甲基丁烯酸乙酯; 3-甲基-2-丁烯酸乙酯

Database IDs

• CAS Number: 638-10-8
• EC Number: 211-319-1
• MDL Number: MFCD00009187
• PubChem SID: 162089307; 24851644
• PubChem CID: 12516

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.898979
• LogD (pH = 7.4): 1.898979
• Log P: 1.898979
• Molar Refractivity: 36.7646 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154-155 °C(lit.)
• Flash Point: 34 °C; 93.2 °F
• Density: 0.922 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)

Safety Information

• RTECS: GQ5750000
• UN Number: 3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3)2C=CHCO2C2H5

DETAILS

MP Biomedicals - 05210826

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 194328

Packaging
25, 100 g in glass bottle