1-(butylsulfanyl)butane

• ChemBase ID: 109612
• Molecular Formular: C8H18S
• Molecular Mass: 146.29352
• Monoisotopic Mass: 146.11292158
• SMILES: CCCCSCCCC
• Canonical SMILES: CCCCSCCCC
• InChI: InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
• InChIKey: HTIRHQRTDBPHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butylsulfanyl)butane
• IUPAC Traditional name: di-n-butyl sulfide
• Synonyms: DI-n-BUTYLSULFIDE; n-Butyl sulfide; Di-n-butyl sulfide; Dibutyl sulfide; Butyl sulfide; Butyl sulfide; Dibutyl sulfide; 丁硫醚; 二丁基硫醚; 二丁硫醚; 二丁基硫醚

Database IDs

• CAS Number: 544-40-1
• EC Number: 208-870-5
• MDL Number: MFCD00009468
• Beilstein Number: 1732829
• Merck Index: 141590
• PubChem SID: 162095157; 24900925; 24891540
• PubChem CID: 11002
• FEMA ID: 2215
• Council of Europe Number: 484
• Flavis Number: 12.007

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6638217
• LogD (pH = 7.4): 3.6638217
• Log P: 3.6638217
• Molar Refractivity: 46.7373 cm^3
• Polarizability: 18.560398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -76 °C(lit.); -80°C; -80°C
• Boiling Point: 182°C; 188-189 °C(lit.); 188-189°C
• Flash Point: 170.6 °F; 76°C(168°F); 77 °C
• Density: 0.838 g/mL at 25 °C(lit.); 0.839; 0.839 g/ml
• Refractive Index: 1.4530; n20/D 1.452(lit.); n20/D 1.453
• Vapor Pressure: 5.17 mmHg ( 37.7 °C)
• Vapor Density: 5.07 (vs air)
• Organoleptic: herbaceous; green; alliaceous (onion, garlic)

Safety Information

• RTECS: ER6417000
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3334
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60; 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227-H303
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥98.0% (GC); 96%; 98%
• Grade: Kosher; NI
• Linear Formula: CH3(CH2)3S(CH2)3CH3

DETAILS

Sigma Aldrich - W221503

Biochem/physiol Actions
Taste at 5 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in comp drum

Sigma Aldrich - 51491

Other Notes
This former Fluka product is now being offered as Aldrich brand product. During the transition, you still may receive the Fluka product. The rebranding has no impact on product performance or quality. Printing link to product rebranding statement
Packaging
100, 500 mL in glass bottle

Sigma Aldrich - B101796

Packaging
100, 500 mL in glass bottle