1-(methylsulfanyl)propane

• ChemBase ID: 110716
• Molecular Formular: C4H10S
• Molecular Mass: 90.1872
• Monoisotopic Mass: 90.05032132
• SMILES: CCCSC
• Canonical SMILES: CCCSC
• InChI: InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3
• InChIKey: ZOASGOXWEHUTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)propane
• IUPAC Traditional name: N-propylmethylsulfide
• Synonyms: Methyl n-propyl sulfide; METHYL PROPYL SULFIDE; Methyl propyl sulfide; 甲基正丙基硫醚; 甲基丙基硫醚

Database IDs

• CAS Number: 3877-15-4
• EC Number: 223-403-5
• MDL Number: MFCD00015219
• Beilstein Number: 1730904
• PubChem SID: 24902104; 162095838
• PubChem CID: 19754
• Flavis Number: 12.166

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9991319
• LogD (pH = 7.4): 1.9991319
• Log P: 1.9991319
• Molar Refractivity: 28.2135 cm^3
• Polarizability: 11.172276 Å^3

PROPERTIES

Physical Property

• Melting Point: -113°C
• Boiling Point: 94-96°C; 95.5 °C(lit.)
• Flash Point: 11°C(51°F); 17 °C; 62.6 °F
• Density: 0.842 g/mL at 25 °C(lit.); 0.849
• Refractive Index: 1.4440; n20/D 1.4430(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-36/37/38
• Safety Statements: 16-26-36; 16-29-33
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P210-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 2

Product Information

• Purity: 99%
• Linear Formula: CH3CH2CH2SCH3

DETAILS

MP Biomedicals - 05216027

MP Biomedicals Rare Chemical collection