1-(octylsulfanyl)octane

• ChemBase ID: 107733
• Molecular Formular: C16H34S
• Molecular Mass: 258.50616
• Monoisotopic Mass: 258.23812209
• SMILES: CCCCCCCCSCCCCCCCC
• Canonical SMILES: CCCCCCCCSCCCCCCCC
• InChI: InChI=1S/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
• InChIKey: LOXRGHGHQYWXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(octylsulfanyl)octane
• IUPAC Traditional name: 1-(octylsulfanyl)octane
• Synonyms: Octyl sulfide; n-Octyl sulfide; Di-n-octyl sulfide; DI-n-OCTYL SULFIDE; Dioctyl sulfide; 二正辛基硫醚; 辛硫醚; 1,1′-硫代二辛烷

Database IDs

• CAS Number: 2690-08-6
• EC Number: 220-259-5
• MDL Number: MFCD00009566
• Beilstein Number: 1701624
• PubChem SID: 162093519; 24898042
• PubChem CID: 75901

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.220371
• LogD (pH = 7.4): 7.220371
• Log P: 7.220371
• Molar Refractivity: 83.5453 cm^3
• Polarizability: 33.335926 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 0-1°C
• Boiling Point: 179-180°C/10mm; 180 °C/10 mmHg(lit.)
• Flash Point: 110 °C; 160°C(320°F); 230 °F
• Density: 0.842 g/mL at 25 °C(lit.); 0.844
• Refractive Index: 1.4624; n20/D 1.462; n20/D 1.462(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 41
• Safety Statements: 26-37; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335; H318
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC); 96%; 97%
• Grade: technical
• Linear Formula: CH3(CH2)7S(CH2)7CH3

DETAILS

MP Biomedicals - 05204777

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O7007

包装
25, 100 mL in glass bottle