2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate

• ChemBase ID: 151089
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: Cc1c(scn1)CCOC(=O)C
• Canonical SMILES: CC(=O)OCCc1scnc1C
• InChI: InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3
• InChIKey: CRTCWNPLKVVXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
• IUPAC Traditional name: 2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
• Synonyms: 4-Methyl-5-thiazolylethyl acetate; Sulfurol acetate; 4-Methyl-5-thiazoleethanol acetate; 4-Methyl-5-thiazolylethyl acetate; 2-(4-Methylthiazol-5-yl)ethyl acetate; 4-甲基-5-(2-乙酰氧乙基)噻唑; 乙酸磺酰醇; 4-甲基-5-噻唑乙醇乙酸酯; 4-甲基-5-(2-乙酰氧乙基)噻唑

Database IDs

• CAS Number: 656-53-1
• EC Number: 211-515-7
• MDL Number: MFCD00005338
• PubChem SID: 24858512; 162245247; 24901553
• PubChem CID: 61192
• FEMA ID: 3205
• Council of Europe Number: 11620
• Flavis Number: 15.015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8579639
• LogD (pH = 7.4): 0.858281
• Log P: 0.858285
• Molar Refractivity: 46.4748 cm^3
• Polarizability: 18.04947 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118 °C/6 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.147 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.51(lit.)
• Organoleptic: meaty

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%; 99%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C8H11NO2S

DETAILS

Sigma Aldrich - 311316

Packaging
25 g in glass bottle

Sigma Aldrich - W320501

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum