(1-13C)hexane

• ChemBase ID: 136798
• Molecular Formular: C6H14
• Molecular Mass: 87.16801484
• Monoisotopic Mass: 87.11290529
• SMILES: CCCCC[13CH3]
• Canonical SMILES: [13CH3]CCCCC
• InChI: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3/i1+1
• InChIKey: VLKZOEOYAKHREP-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)hexane
• IUPAC Traditional name: (1-^1^3C)hexane
• Synonyms: Hexane-1-13C; 己烷-1-13C

Database IDs

• CAS Number: 27581-27-7
• MDL Number: MFCD01075505
• PubChem SID: 162231067; 24872198
• PubChem CID: 16213336

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

• Melting Point: -95 °C(lit.)
• Boiling Point: 69 °C(lit.)
• Flash Point: -14.8 °F; -26 °C
• Density: 0.667 g/mL at 25 °C
• Refractive Index: n20/D 1.375(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1208
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-48/20-51/53-62-65-67
• Safety Statements: 9-16-29-33-36/37-61-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H361-H373
• GHS Precautionary statements: P210-P261-P281-P301 + P310-P331
• RID/ADR: UN 1208 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Linear Formula: CH3(CH2)413CH3

DETAILS

Sigma Aldrich - 486728

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.