(2H20)nonane

• ChemBase ID: 138934
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CCCCCCCCC
• Canonical SMILES: CCCCCCCCC
• InChI: InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
• InChIKey: BKIMMITUMNQMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₂₀)nonane
• IUPAC Traditional name: (^2H₂₀)nonane
• Synonyms: Nonane-d20; 壬烷-d20

Database IDs

• CAS Number: 121578-11-8
• MDL Number: MFCD00209767
• PubChem SID: 24869157; 162233185
• PubChem CID: 16212983

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4648438
• LogD (pH = 7.4): 4.4648438
• Log P: 4.4648438
• Molar Refractivity: 43.2112 cm^3
• Polarizability: 17.36981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -53 °C(lit.)
• Boiling Point: 151 °C(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 0.831 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.401(lit.)
• Mass Shift: M+20

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1920
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20-36-53-65-67
• Safety Statements: 26-62
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H332-H336
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1920 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: CD3(CD2)7CD3

DETAILS

Sigma Aldrich - 456314

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.