(2H18)octane

• ChemBase ID: 150979
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCCCCCCC
• Canonical SMILES: CCCCCCCC
• InChI: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
• InChIKey: TVMXDCGIABBOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₈)octane
• IUPAC Traditional name: (^2H₁₈)octane
• Synonyms: Octane-d18; n-Octane-d; 辛烷-d18

Database IDs

• CAS Number: 17252-77-6
• EC Number: 241-285-3
• MDL Number: MFCD00037626
• PubChem SID: 162245138; 24849186
• PubChem CID: 519375

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.020275
• LogD (pH = 7.4): 4.020275
• Log P: 4.020275
• Molar Refractivity: 38.6102 cm^3
• Polarizability: 15.52291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -57°C
• Boiling Point: 125-127 °C; 126°C
• Flash Point: 15.6°C(60°F); 16 °C; 60.8 °F
• Density: 0.815; 0.815 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.394(lit.)
• Mass Shift: M+18

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1262; UN1262
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H304-H400-H410-H315-H336; H225-H304-H315-H336-H371-H400
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P260-P273-P301 + P310-P331
• RID/ADR: UN 1262 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 132.38
• Linear Formula: CD3(CD2)6CD3

DETAILS

Sigma Aldrich - 151971

Packaging
1, 5 g in ampule