methyl 2-methylbut-2-enoate

• ChemBase ID: 285986
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)(/C(=C/C)/C)OC
• Canonical SMILES: COC(=O)/C(=C/C)/C
• InChI: InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3
• InChIKey: YYJWBYNQJLBIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylbut-2-enoate; methyl (2E)-2-methylbut-2-enoate
• IUPAC Traditional name: trimethyl acrylic acid; methyl (2E)-2-methylbut-2-enoate
• Synonyms: methyl 2-methylbut-2-enoate; Methyl trans-2,3-dimethylacrylate; Methyl (E)-2-methyl-2-butenoic acid; Methyl tiglate; 惕各酸甲酯

Database IDs

• CAS Number: 6622-76-0
• EC Number: 229-575-8
• MDL Number: MFCD00016654
• Beilstein Number: 1720455
• Merck Index: 149433
• PubChem SID: 180671517
• PubChem CID: 5323652

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6943601
• LogD (pH = 7.4): 1.6943601
• Log P: 1.6943601
• Molar Refractivity: 32.0911 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-139°C
• Flash Point: 39°C(102°F)
• Density: 0.950
• Refractive Index: 1.4370
• Hydrophobicity(logP): 1.635

Safety Information

• RTECS: EM9254600
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 43-60
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 95%; 98%

REFERENCES

• -Lithiation and alkylation with allylic rearrangement with 1-iodo-3-trimethylsilylpropane has been used in a versatile cyclopentanone synthesis: J. Org. Chem., 49, 1140 (1984); Org. Synth. Coll., 8, 486 (1993):