4-(2H3)methyl(2H7)pent-3-en-2-one

• ChemBase ID: 136999
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C(=C(C)C)C(=O)C
• Canonical SMILES: CC(=CC(=O)C)C
• InChI: InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
• InChIKey: SHOJXDKTYKFBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methyl(^2H₇)pent-3-en-2-one
• IUPAC Traditional name: 4-(^2H₃)methyl(^2H₇)pent-3-en-2-one
• Synonyms: Mesityl-d10 oxide; 4-甲基-3-戊烯-2-酮-d10

Database IDs

• CAS Number: 207456-83-5
• MDL Number: MFCD01321366
• PubChem SID: 24871684; 162231265
• PubChem CID: 16213230

CALCULATED PROPERTIES

• Acid pKa: 19.779442
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4925691
• LogD (pH = 7.4): 1.4925691
• Log P: 1.4925691
• Molar Refractivity: 30.798 cm^3
• Polarizability: 11.614851 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -53 °C(lit.)
• Boiling Point: 129 °C(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 0.946 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.443(lit.)
• Mass Shift: M+10

Safety Information

• UN Number: 1229
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H331
• GHS Precautionary statements: P261-P311
• RID/ADR: UN 1229 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: (CD3)2C=CDCOCD3

DETAILS

Sigma Aldrich - 480460

Packaging
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.