(2H14)hexane

• ChemBase ID: 146929
• Molecular Formular: C6H14
• Molecular Mass: 86.17536
• Monoisotopic Mass: 86.10955045
• SMILES: CCCCCC
• Canonical SMILES: CCCCCC
• InChI: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
• InChIKey: VLKZOEOYAKHREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₄)hexane
• IUPAC Traditional name: (^2H₁₄)hexane
• Synonyms: Tetradecadeuterohexane; Hexane-d14; n-Hexane-d; 氘代正己烷; 己烷-d14

Database IDs

• CAS Number: 21666-38-6
• MDL Number: MFCD00037562
• Beilstein Number: 1841418
• PubChem SID: 24858287; 162241121
• PubChem CID: 140854

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1311378
• LogD (pH = 7.4): 3.1311378
• Log P: 3.1311378
• Molar Refractivity: 29.4082 cm^3
• Polarizability: 11.829248 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -95°C
• Boiling Point: 69 °C; 69°C
• Flash Point: 10.4 °F; -12 °C; -23°C(-9°F)
• Density: 0.767; 0.767 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3718(lit.)
• Vapor Pressure: 132 mmHg ( 20 °C)
• Vapor Density: 3 (vs air)
• Mass Shift: M+14

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1208; UN1208
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-38-48/20-51/53-62-65-67; 11-38-48/20-62-51/53-65-67
• Safety Statements: 9-16-29-33-36/37-61-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: 7.7 %
• GHS Hazard statements: H225-H304-H315-H336-H361-H373; H225-H304-H361-H373-H315-H336-H411-H401
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P281-P301 + P310-P331
• RID/ADR: UN 1208 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 100.29
• Linear Formula: CD3(CD2)4CD3

DETAILS

Sigma Aldrich - 303003

Packaging
1, 5 g in ampule