Basic information
- CAS
656-53-1- Standard SMILES
CC(=O)OCCc1scnc1C- InChIKey
CRTCWNPLKVVXIX-UHFFFAOYSA-N- Molecular formula
- C8H11NO2S
- Average molar mass
- 185.25 g/mol
- Monoisotopic mass
- 185.05104959
Overview
5-(2-Hydroxyethyl)-4-methylthiazole acetate is a member of thiazoles.
Names & identifiers
- Preferred name
- 4-Methyl-5-thiazoleethanol acetate
- IUPAC
- 2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
- English name
- 4-Methyl-5-thiazolylethyl acetate
- Molecular formula
- C8H11NO2S
- Molecular weight
- 185.24
Names & synonyms
Show more names
Database identifiers
- CAS
656-53-1- PubChem CID
- 61192
- DTXSID
DTXSID8060959- ChEBI
CHEBI:179422- UNII
- 885387Q99B
- EC Number
- 211-515-7
- Nikkaji
- J24.663H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 163
Experimental & physicochemical properties
Solubility
Slightly soluble in water; Soluble in organic solvents
Miscible at room temperature (in ethanol)
Boiling Point
117.00 to 118.00 °C. @ 6.00 mm Hg
117-118 °C (6 mm Hg)
Physical Description
Solid
Colourless to yellow liquid; meaty odour
Physicochemical properties
- Melting point
- 112 °C · 112 °C
- Boiling point
- 117 · 117-118 °C6 mm Hg(lit.)
- Density
- 1.147 g/mL · 1.147 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.51(lit.)
- FEMA
- 3205 · 3205 | 4-METHYL-5-THIAZOLEETHANOL ACETATE
- FLAVIS Number
- 15.015 · 15.015 | 4-Methyl-5-(2-acetoxyethyl)thiazole
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- pka
- 3.26 · 3.26±0.10(Predicted)
- form
- Liquid
- Specific Gravity
- 1.147 · 1.147
- color
- Clear brown
- Odor
- 100 % · at 100.00 %. meaty beef juice beef gravey
- Odor Type
- meaty
- biological source
- synthetic
- JECFA Number
- 1054 · 1054
- Major Application
- flavors and fragrances
- 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
- SMILES
- CC(=O)OCCc1scnc1C
- LogP
- 0.98 · 0.98
- CAS DataBase Reference
- 656 · 656-53-1(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 4 · 4-METHYL-5-THIAZOLEETHANOL ACETATE
- FDA UNII
- 885387 Q99B · 885387Q99B
- EPA Substance Registry System
- 5 · 5-Thiazoleethanol, 4-methyl-, acetate (ester) (656-53-1)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H332-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P301+P312-P304+P340+P312
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39-24/25
- RIDADR
- 3334 · UN 3334
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29341000 · 29341000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralSTOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 6.3% (90 of 1424) of reports.
Warning
H332 (90.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P271, P304+P340, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1424 reports by companies from 11 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 5-Thiazoleethanol, 4-methyl-, acetate (ester)
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
5-Thiazoleethanol, 4-methyl-, acetate (ester): Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- hs_code
- 29341000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302+H332-H335
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralSTOT SE 3
- Precautionary statements
- P261-P264-P270-P271-P301+P312-P304+P340+P312
Chemistry & industry
Pharmacology
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
DescriptionMay be prepared from 2-methylthio-4-methyl-5-(2-acetoxyethyl)- thiazole and AlHg; by dehydrogenation with sulfur at 130°C of the (i-acetyl derivative of 4-methyl-5-(P-hydroxyethyl)-3-thiazoline.
Uses4-Methyl-5-thiazolylethyl Acetate is used in biological study for research on contribution of oxidized tallow to aroma characteristics of beeflike process flavor assessed by gas chromatography-mass spectrometry and partial least squares regression.
Preparation methods
PreparationFrom 2-methylthio-4-methyl-5-(2-acetohxyethyl)-thiazole and AlHg; by dehydrogenation with sulfur at 130°C of the β-acetyl derivative of 4-methyl-5-(β-hydroxyethyl)-3-thiazoline
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Additional notes
DefinitionChEBI: 5-(2-Hydroxyethyl)-4-methylthiazole acetate is a member of thiazoles.
Related reactions
No reaction records under the current filter.
Compound notes
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