CAS 20662-84-4 2,4,5-Trimethyloxazole (HCID 30215)

Names & identifiers

Preferred name: 2,4,5-Trimethyloxazole
IUPAC: 2,4,5-trimethyl-1,3-oxazole
English name: 2,4,5-Trimethyloxazole
Molecular formula: C6H9NO
Molecular weight: 111.14

Names & synonyms

2,4,5-TRIMETHYLOXAZOLE20662-84-4TrimethyloxazoleOxazole, trimethyl-2,4,5-Trimethyl-1,3-oxazoleOxazole, 2,4,5-trimethyl-trimethyl-1,3-oxazoleEINECS 243-952-4B04PF51WXITRIMETHYLOXAZOLE [FHFI]DTXSID0022274FEMA NO. 4394

Show more names

trimethyl-oxazol2,3,5-TRIMETHYLOXAZOLE2,3,4-TRIMETHYLOXAZOLE2,4,5-Thrimethyloxazole

RefChem:442800DTXCID302274FEMA 4394243-952-4MFCD00005308Oxazole, 2,4,5-trimethyl2,4,5-Trimethyl oxazoleUNII-B04PF51WXI

Database identifiers

CAS: 20662-84-4
PubChem CID: 30215
DTXSID: DTXSID0022274
ChEBI: CHEBI:179309
UNII: B04PF51WXI
EC Number: 243-952-4
Nikkaji: J40.167F

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 84

Experimental & physicochemical properties

Density0.956-0.964

Solubility · 2 items

Insoluble in water

Soluble (in ethanol)

Boiling Point · 2 items

133.00 to 134.00 °C. @ 760.00 mm Hg

134 °C

Refractive Index1.438-1.446

Physical DescriptionYellowish liquid; Boiled beef aroma

Kovats Retention Index · 3 items

829；828；826；830；843；843；843；843；829；822；823；827；824

848；852；850；853；846；851；863；857；847；855；856.6；838.8

1188；1193；1193；1197；1193；1224；1190；1188；1215；1200；1200；1206；1200；1200；1209；1209；1179；1200；1204；1214

Physicochemical properties

Boiling point: 133 · 133-134 °C(lit.)
Density: 0.957 g/mL · 0.957 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.442(lit.)
FEMA: 4394 · 4394 | TRIMETHYLOXAZOLE
FLAVIS Number: 13.169 · 13.169 | Trimethyloxazole
Flash point: 92 °F · 92 °F
storage temp.: 2 · Sealed in dry,2-8°C
form: Liquid
pka: 3.73 · 3.73±0.10(Predicted)
color: Clear yellow
Odor: 100 % · at 100.00 %. nutty nut skin roasted wasabi shellfish mustard vegetable
Odor Type: nutty
biological source: synthetic
JECFA Number: 1553 · 1553
BRN: 107043 · 107043
InChI: 1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3
InChIKey: ZRLDBDZSLLGDOX-UHFFFAOYSA-N
SMILES: Cc1nc(C)c(C)o1
LogP: 1.09 · 1.09
Substances Added to Food (formerly EAFUS): TRIMETHYLOXAZOLE
CAS DataBase Reference: 20662 · 20662-84-4(CAS DataBase Reference)
FDA UNII: 4 PF51WXI · B04PF51WXI
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P405-P501a-P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F
Risk Statements: 10 · 10
Safety Statements: 16 · 16-33-29-3/7/9-24/25
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 2 · 2
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29349990 · 29349990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (71.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (74.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (74.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 163 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 · 3 items

Chemical: Oxazole, trimethyl-

Regulation (EC) No 1831/2003 (amended)

Oxazole, trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Oxazole, trimethyl-: Environment tier I assessment

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (71.8%)；Eye Irrit. 2 (74.2%)；STOT SE 3 (74.2%)

Regulatory information

Regulatory Information · 3 items

Chemical: Oxazole, trimethyl-

Regulation (EC) No 1831/2003 (amended)

Oxazole, 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: 2
ridadr: UN 1993 3/PG 3
hs_code: 29349990
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: F
safety_code: 16-33-29-3/7/9-24/25
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H319-H335
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P261-P305+P351+P338-P405-P501a-P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm；Extracellular

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Applications · 3 items

OccurrenceReported found in heated beef, cocoa, coffee and cooked pork.

UsesPossible applications: Chocolate, Dutch cocoa, coffee, various savory meaty flavors, malt and toasted bread.

General Description2,4,5-Trimethyloxazole undergoes regio- and diastereoselective photocycloaddition reaction with aliphatic and aromatic aldehydes to yield erythro α-amino, β-hydroxy methyl ketones.