1-(hexylsulfanyl)hexane

• ChemBase ID: 151267
• Molecular Formular: C12H26S
• Molecular Mass: 202.39984
• Monoisotopic Mass: 202.17552183
• SMILES: CCCCCCSCCCCCC
• Canonical SMILES: CCCCCCSCCCCCC
• InChI: InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
• InChIKey: LHNRHYOMDUJLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexylsulfanyl)hexane
• IUPAC Traditional name: hexane, 1,1'-thiobis-
• Synonyms: Hexyl sulfide; n-Hexyl sulfide; Di-n-hexyl sulfide; 己硫醚; 二己硫醚

Database IDs

• CAS Number: 6294-31-1
• EC Number: 228-556-1
• MDL Number: MFCD00009528
• Beilstein Number: 1738333
• PubChem SID: 162245423; 24895461
• PubChem CID: 80517

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.442096
• LogD (pH = 7.4): 5.442096
• Log P: 5.442096
• Molar Refractivity: 65.1413 cm^3
• Polarizability: 25.94805 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 230 °C(lit.); 260°C
• Flash Point: 113 °C; 116°C(241°F); 235.4 °F
• Density: 0.849; 0.849 g/mL at 25 °C(lit.)
• Refractive Index: 1.4587; n20/D 1.4587(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2810; UN3334
• German water hazard class: 3
• Hazard Class: 6.1; 9
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Linear Formula: [CH3(CH2)5]2S

DETAILS

Sigma Aldrich - H14601

Packaging
25 mL in glass bottle