2-(butan-2-yl)-1,3-thiazole

• ChemBase ID: 150335
• Molecular Formular: C7H11NS
• Molecular Mass: 141.23394
• Monoisotopic Mass: 141.06122036
• SMILES: CCC(C)c1nccs1
• Canonical SMILES: CCC(c1nccs1)C
• InChI: InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3
• InChIKey: MHJSWOZJMPIGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(sec-butyl)thiazole
• Synonyms: 2-(Sec-butyl)thiazole; 2-sec-Butylthiazole; 2-(1-Methylpropyl)thiazole; 2-(1-Methylpropyl)thiazole; 2-sec-Butylthiazole; 2-仲丁基噻唑; 2-(1-甲基丙基)噻唑; 2-仲-丁基噻唑

Database IDs

• CAS Number: 18277-27-5
• EC Number: 242-154-3
• MDL Number: MFCD00051951
• PubChem SID: 24901671; 162244496
• PubChem CID: 519539
• FEMA ID: 3372
• Council of Europe Number: 11598
• Flavis Number: 15.022

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.440445
• LogD (pH = 7.4): 2.4431593
• Log P: 2.4431942
• Molar Refractivity: 39.5095 cm^3
• Polarizability: 15.383669 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 174-175°C
• Flash Point: 138.2 °F; 58°C(136°F); 59 °C
• Density: 1.001 g/mL at 25 °C(lit.); 1.007
• Refractive Index: 1.4985; n20/D 1.499(lit.)
• Organoleptic: chocolate; musty; herbaceous; green; nutty; vegetable; minty; alliaceous (onion, garlic); pepper

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-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
• RID/ADR: UN 1993 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 98+%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H11NS

DETAILS

Sigma Aldrich - W337218

Biochem/physiol Actions
Taste at 1 ppm
Other Notes
Natural occurrence: Tomato.
Packaging
1 sample in glass bottle
25 g in glass bottle