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Basic information
- CAS
13623-11-5- Standard SMILES
Cc1nc(C)c(C)s1- InChIKey
BAMPVSWRQZNDQC-UHFFFAOYSA-N- Molecular formula
- C6H9NS
- Average molar mass
- 127.21 g/mol
- Monoisotopic mass
- 127.04557046
Names & identifiers
- Preferred name
- 2,4,5-Trimethylthiazole
- IUPAC
- 2,4,5-trimethyl-1,3-thiazole
- English name
- Trimethyl thiazole
- Molecular formula
- C6H9NS
- Molecular weight
- 127.21
Names & synonyms
2,4,5-Trimethylthiazole13623-11-5Trimethylthiazoletrimethyl-1,3-thiazoleThiazole, 2,4,5-trimethyl-FEMA No. 3325NSC-1706146393273PE0DTXSID5065564CHEBI:78738RefChem:82053DTXCID4034362
Show more names
FEMA 33252,4,5-Trimethylthiazole ,99%219185-5GFEMA NUMBER 33252,4,5-TRIMETHYLANILINE
237-107-9trimethyl thiazole2,4,5-Trimethyl-1,3-thiazoleThiazole, trimethyl-MFCD000053322,4,5-trimethyl thiazoletrimethyl-thiazoleTrioctyltrimellitate
Database identifiers
- CAS
13623-11-5- PubChem CID
- 61653
- DTXSID
DTXSID5065564- ChEBI
CHEBI:78738- UNII
- 6393273PE0
- EC Number
- 237-107-9
- Nikkaji
- J40.173K
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 84
Experimental & physicochemical properties
Density1.011-1.015
Solubility
slightly
Soluble in organic solvents
Miscible at room temperature (in ethanol)
Boiling Point
166.00 to 167.00 °C. @ 717.50 mm Hg
65-67 °C (20 mm Hg)
Refractive Index1.503-1.511
Physical DescriptionClear colourless liquid; cocoa, dark chocolate, nutty, coffee-like odour
Kovats Retention Index
973；974；976；997；997；997；972；973；974；981；1028；965；981；969；969；973.1
990；990；990；1007；997；996；1000；995；997；997；995
1380；1362；1378；1390；1366；1377；1385；1387；1380；1380；1380；1358；1362；1367；1390；1377；1370；1398；1394；1398
Physicochemical properties
- Melting point
- -32.4 °C · -32.4°C
- Boiling point
- 166 · 166-167 °C/717 mmHg (lit.)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1453 reports by companies from 13 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Thiazole, 2,4,5-trimethyl-
Regulation (EC) No 1831/2003 (amended)
Thiazole, trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Regulatory information
Regulatory Information
Chemical: Thiazole, 2,4,5-trimethyl-
Regulation (EC) No 1831/2003 (amended)
Thiazole, trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationThiazole, 2,4,5-trimethyl-: ACTIVE
Applications
Description2,4,5-trimethyl thiazole has a cocoa, dark chocolate, nutty, coffee note. It is naturally found in cooked potatoes, cooked meat, coffee, black tea, and herbs. It is used as a flavor ingredient in foods.
OccurrenceReported found in kohlrabi, French fried potato, boiled and cooked potato, fried chicken, raw chicken, boiled and cooked beef, grilled and roasted beef, lamb and mutton liver, boiled and cooked cured pork, coffee, black tea, coriander seed, katsuobushi (dried bonito), cooked shrimp and other natural sources.
Uses2,4,5-Trimethylthiazole was employed as internal standard in the gas chromatographic determination of aldehydes in alcoholic beverages.
General Description2,4,5-Trimethylthiazole is a volatile oxidant and was isolated during microwave-induced L-cysteine/D-glucose Maillard model system.
Preparation methods
PreparationBy decarboxylation of 2,4-dimethylthiazole-5-acetic acid; by reacting acetamide and phosphorous pentasulfide with methyl-α-bromoethyl ketone.
Upstream & downstream products
Related reactions
3 records
Compound notes
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