methyl 2-(2H3)methyl(2H2)prop-2-enoate

• ChemBase ID: 149756
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C=C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(=C)C
• InChI: InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
• InChIKey: VVQNEPGJFQJSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(^2H₃)methyl(^2H₂)prop-2-enoate
• IUPAC Traditional name: methyl 2-(^2H₃)methyl(^2H₂)prop-2-enoate
• Synonyms: Methyl methacrylate-d5; 甲基丙烯酸甲酯-d5

Database IDs

• CAS Number: 55935-46-1
• MDL Number: MFCD00239438
• PubChem SID: 162243918; 24868436
• PubChem CID: 16212930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3077252
• LogD (pH = 7.4): 1.3077252
• Log P: 1.3077252
• Molar Refractivity: 26.4176 cm^3
• Polarizability: 10.472008 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -48 °C(lit.)
• Boiling Point: 100 °C(lit.)
• Flash Point: 10 °C; 50 °F
• Density: 0.983 g/mL at 25 °C
• Refractive Index: n20/D 1.413(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1247
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-37/38-43
• Safety Statements: 24-37-46
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H317-H335
• GHS Precautionary statements: P210-P261-P280
• RID/ADR: UN 1247 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Contains: hydroquinone as stabilizer
• Mol. Weight: mol wt 105.05 by atom % calculation
• Linear Formula: D2C=C(CD3)CO2CH3

DETAILS

Sigma Aldrich - 448842

Packaging
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.