2-(2H3)methyl-1,3,4-trimethylcyclopenta-1,3-diene

• ChemBase ID: 135947
• Molecular Formular: C9H14
• Molecular Mass: 122.20746
• Monoisotopic Mass: 122.10955045
• SMILES: CC1=C(CC(=C1C)C)C
• Canonical SMILES: CC1=C(C)C(=C(C1)C)C
• InChI: InChI=1S/C9H14/c1-6-5-7(2)9(4)8(6)3/h5H2,1-4H3
• InChIKey: VNPQQEYMXYCAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-1,3,4-trimethylcyclopenta-1,3-diene
• IUPAC Traditional name: 2-(^2H₃)methyl-1,3,4-trimethylcyclopenta-1,3-diene
• Synonyms: 1,2,3,4-Tetramethylcyclopentadiene-2-methyl-d3; 1,2,3,4-四甲基环戊二烯-2-甲基-d3

Database IDs

• CAS Number: 1173021-94-7
• MDL Number: MFCD09842648
• PubChem SID: 162230218
• PubChem CID: 71309507

CALCULATED PROPERTIES

• Acid pKa: 16.327389
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.472445
• LogD (pH = 7.4): 2.472445
• Log P: 2.472445
• Molar Refractivity: 42.3662 cm^3
• Polarizability: 16.166475 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 107.6 °F; 42 °C
• Mass Shift: M+3

Safety Information

• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: 85% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 125.23 by atom % calculation
• Empirical Formula (Hill Notation): C9D3H11

DETAILS

Sigma Aldrich - 616877

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.