butane-1-thiol

• ChemBase ID: 126284
• Molecular Formular: C4H10S
• Molecular Mass: 90.1872
• Monoisotopic Mass: 90.05032132
• SMILES: SCCCC
• Canonical SMILES: CCCCS
• InChI: InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
• InChIKey: WQAQPCDUOCURKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1-thiol
• IUPAC Traditional name: butanethiol
• Synonyms: n-Butyl mercaptan; Mercaptan C4; 1-Butanethiol; Butyl mercaptan; n-Butyl mercaptan; 1-Butanethiol; Thiobutyl alcohol; Mercaptobutane; Butanethiol; C4 硫醇; 丁基硫醇; 1-丁硫醇

Database IDs

• CAS Number: 109-79-5
• EC Number: 203-705-3
• MDL Number: MFCD00004905
• Beilstein Number: 1730908
• Merck Index: 141577
• PubChem SID: 24852037; 162220623; 24847120; 24854447; 24901726
• PubChem CID: 8012
• Chemspider ID: 7721
• FEMA ID: 3478
• Unique Ingredient Identifier: 77OY909F30
• Wikipedia Title: Butanethiol
• Council of Europe Number: 526
• Flavis Number: 12.01

CALCULATED PROPERTIES

• Acid pKa: 10.200914
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.0566833
• LogD (pH = 7.4): 2.0560544
• Log P: 2.0566914
• Molar Refractivity: 28.1635 cm^3
• Polarizability: 11.167669 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble in water
• Apperance: Liquid; Nauseating clear liquid
• Melting Point: -115.8°C; -116 °C(lit.); -116°C
• Boiling Point: 98 °C(lit.); 98.2°C; 98°C
• Flash Point: 12 °C; 2°C(36°F); 53.6 °F
• Density: 0.83679 g/mL; 0.842 g/mL at 25 °C(lit.); 0.8420
• Refractive Index: 1.4425; n20/D 1.443; n20/D 1.443(lit.)
• Vapor Pressure: 83 mmHg ( 37.7 °C)
• Vapor Density: 3.1 (vs air)
• Organoleptic: alliaceous (onion, garlic)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: EK6300000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 2347; UN2347
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/22-36/37; 11-20/22-36/37/38
• Safety Statements: 16-23-26-36; 9-16-23-26-36; R
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  3

  2

  0
• GHS Hazard statements: H225-H302 + H332-H315-H319-H335; H225-H302-H332-H319-H335
• GHS Precautionary statements: P210-P260-P280H-P305+P351+P338-P403; 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 2347 3/PG 2

Product Information

• Purity: ≥97.0% (GC); ≥98%; ≥99%; 98%; 99%
• Grade: NI; purum
• Linear Formula: CH3(CH2)3SH

DETAILS

Sigma Aldrich - 112925

Packaging
1 L in Sure/Seal™
250 mL in Sure/Seal™

Sigma Aldrich - W347809

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum

Sigma Aldrich - 240966

Packaging
50 mL in glass bottle