2-methyl(2-2H)propane

• ChemBase ID: 137210
• Molecular Formular: C4H10
• Molecular Mass: 58.1222
• Monoisotopic Mass: 58.07825032
• SMILES: C(C)(C)C
• Canonical SMILES: CC(C)C
• InChI: InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
• InChIKey: NNPPMTNAJDCUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl(2-^2H)propane
• IUPAC Traditional name: 2-methyl(2-^2H)propane
• Synonyms: Isobutane-2-d; 2-Methylpropane-2-d; 异丁烷-2-d; 2-甲基丙烷-2-d

Database IDs

• CAS Number: 13183-68-1
• MDL Number: MFCD01074053
• PubChem SID: 162231475; 24872289
• PubChem CID: 518729

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.084451
• LogD (pH = 7.4): 2.084451
• Log P: 2.084451
• Molar Refractivity: 20.1538 cm^3
• Polarizability: 8.135983 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -160 °C(lit.)
• Boiling Point: -12 °C(lit.)
• Flash Point: -117.4 °F; -83 °C
• Auto Ignition Point: 863 °F
• Vapor Pressure: 1536 mmHg ( 21 °C)
• Vapor Density: 2.01 (21 °C, vs air)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Highly flammable (F+)
• UN Number: 1969
• German water hazard class: 3
• Hazard Class: 2.1
• Risk Statements: 12
• Safety Statements: 16
• GHS Pictograms: GHS04
• GHS Signal Word: Warning
• GHS Hazard statements: H280
• GHS Precautionary statements: P410 + P403
• RID/ADR: UN 1969 2.1

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 59.12 by atom % calculation
• Linear Formula: (CH3)3CD

DETAILS

Sigma Aldrich - 487627

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.
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