2-(2H3)methyl(2H11)pentane

• ChemBase ID: 150143
• Molecular Formular: C6H14
• Molecular Mass: 86.17536
• Monoisotopic Mass: 86.10955045
• SMILES: CCCC(C)C
• Canonical SMILES: CCCC(C)C
• InChI: InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
• InChIKey: AFABGHUZZDYHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₁₁)pentane
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₁₁)pentane
• Synonyms: 2-Methylpentane-d14; 2-甲基戊烷-d14

Database IDs

• CAS Number: 284487-65-6
• MDL Number: MFCD00190486
• PubChem SID: 24872367; 162244305
• PubChem CID: 16213381

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9735882
• LogD (pH = 7.4): 2.9735882
• Log P: 2.9735882
• Molar Refractivity: 29.3558 cm^3
• Polarizability: 11.829248 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62 °C(lit.)
• Flash Point: 19.4 °F; -7 °C
• Density: 0.760 g/mL at 25 °C
• Refractive Index: n20/D 1.371(lit.)
• Mass Shift: M+14

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1208
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336
• GHS Precautionary statements: P210-P261-P301 + P310-P331
• RID/ADR: UN 1208 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 99.98 by atom % calculation
• Linear Formula: CD3CD2CD2CD(CD3)2

DETAILS

Sigma Aldrich - 491438

Packaging
1 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.