1-(propylsulfanyl)propane

• ChemBase ID: 74284
• Molecular Formular: C6H14S
• Molecular Mass: 118.24036
• Monoisotopic Mass: 118.08162145
• SMILES: S(CCC)CCC
• Canonical SMILES: CCCSCCC
• InChI: InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3
• InChIKey: ZERULLAPCVRMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propylsulfanyl)propane
• IUPAC Traditional name: di-N-propylsulfide
• Synonyms: n-Propyl sulfide; Di-n-propyl sulfide; Dipropyl sulphide; DI-n-PROPYL SULFIDE; Propyl sulfide; Dipropyl sulfide; 丙醚; 丙硫醚; 二丙硫醚

Database IDs

• CAS Number: 111-47-7
• EC Number: 203-873-8
• MDL Number: MFCD00009379
• Beilstein Number: 1719002
• Merck Index: 147868
• PubChem SID: 24898640; 162039203
• PubChem CID: 8118

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7746842
• LogD (pH = 7.4): 2.7746842
• Log P: 2.7746842
• Molar Refractivity: 37.5353 cm^3
• Polarizability: 14.866755 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -102°C; -103 °C(lit.)
• Boiling Point: 141-142°C; 142-143 °C(lit.)
• Flash Point: 28°C(82°F); 32 °C; 89.6 °F
• Density: 0.838; 0.838 g/mL at 25 °C(lit.)
• Refractive Index: 1.4487; n20/D 1.4487(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98+%
• Linear Formula: (CH3CH2CH2)2S

DETAILS

MP Biomedicals - 05214649

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P54280

Packaging
25 g in glass bottle