1-isothiocyanatobutane

• ChemBase ID: 52308
• Molecular Formular: C5H9NS
• Molecular Mass: 115.19666
• Monoisotopic Mass: 115.04557029
• SMILES: C(CCC)N=C=S
• Canonical SMILES: CCCCN=C=S
• InChI: InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
• InChIKey: LIMQQADUEULBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanatobutane
• IUPAC Traditional name: butyl isothiocyanate
• Synonyms: Butyl isothiocyanate; 1-Isothiocyanatobutane; n-Butyl mustard oil; Butyl isothiocyanate; 1-Butyl isothiocyanate; NBUTYL ISOTHIOCYANATE; 正丁基芥末油; 异硫氰酸丁酯; 正丁基异硫代氰酸酯

Database IDs

• CAS Number: 592-82-5
• EC Number: 209-770-4
• MDL Number: MFCD00004824
• Beilstein Number: 906839
• PubChem SID: 24852008; 24855329; 162057071; 24901977
• PubChem CID: 11613
• FEMA ID: 4082
• Flavis Number: 12.107

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.393549
• LogD (pH = 7.4): 2.393549
• Log P: 2.393549
• Molar Refractivity: 35.2027 cm^3
• Polarizability: 13.834198 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohol: soluble; H2O: insoluble; oil: soluble
• Boiling Point: 63-65°C/11 mm; 63-65°C/11mm; 70-71 °C/35 mmHg(lit.); 70-71°C/35mm
• Flash Point: 150.8 °F; 66 °C; 66°C; 66°C(150°F)
• Density: 0.95; 0.954; 0.955 g/mL at 25 °C(lit.)
• Refractive Index: 1.5010; n20/D 1.5(lit.); n20/D 1.50
• Organoleptic: vegetable; green

Safety Information

• Storage Warning: Moisture Sensitive; TOXIC, CORROSIVE; Toxic/Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold
• RTECS: NX8420500
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2927; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 20/21/22-34-42
• Safety Statements: 23-26-36/37-39-45; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H317-H332-H334; H331-H302-H312-H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2927 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥98.5%; 95%; 98+%; 99%
• Grade: purum
• Linear Formula: CH3(CH2)3NCS

DETAILS

MP Biomedicals - 05205809

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W408201

Application
Possible uses: wasabi, horseradish, salad dressings, onion and garlic notes, tropical fruit nuances.1
Biochem/physiol Actions
Odor at 1.0%: slightly pungent, rooty mustard, horseradish and wasabi-like; sulfurous onion and garlic note with a tropical nuance.1
Taste at 0.5-5 ppm: horseradish and vegetative cabbage-like; rooty, wasabi radish-like notes; biting and metallic aftertaste.1

Sigma Aldrich - 253790

Packaging
5, 25 g in glass bottle