trimethyl-1,3-oxazole

• ChemBase ID: 142725
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: Cc1c(oc(n1)C)C
• Canonical SMILES: Cc1oc(c(n1)C)C
• InChI: InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3
• InChIKey: ZRLDBDZSLLGDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl-1,3-oxazole
• IUPAC Traditional name: trimethyl-1,3-oxazole
• Synonyms: Trimethyloxazole; 2,4,5-Trimethyloxazole; 2,4,5-Trimethyloxazole; 三甲基噁唑; 2,4,5-三甲基噁唑; 2,4,5-三甲基恶唑

Database IDs

• CAS Number: 20662-84-4
• EC Number: 243-952-4
• MDL Number: MFCD00005308
• Beilstein Number: 107043
• PubChem SID: 162236951; 24851606
• PubChem CID: 30215
• FEMA ID: 4394
• Flavis Number: 13.169

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3690176
• LogD (pH = 7.4): 0.36913195
• Log P: 0.3691334
• Molar Refractivity: 30.9493 cm^3
• Polarizability: 11.61018 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-134 °C/760 mmHg(lit.); 133-134°C
• Flash Point: 33 °C; 33°C(91°F); 91.4 °F
• Density: 0.957 g/mL at 25 °C(lit.); 0.964
• Refractive Index: 1.4420; n20/D 1.442(lit.)
• Organoleptic: beef; chocolate

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37
• Safety Statements: 16; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H9NO

DETAILS

Sigma Aldrich - 193704

Packaging
5, 25 g in glass bottle

Sigma Aldrich - W439400

Other Notes
Natural occurrence: Heated beef, cocoa, cooked pork, French fries, autolyzed yeast, cooked egg and fried chicken.1
Packaging
1 kg in poly bottle
1 sample in glass bottle
50, 250 g in poly bottle
Application
Possible applications: Chocolate, Dutch cocoa, coffee, various savory meaty flavors, malt and toasted bread.1
Biochem/physiol Actions
Odor at 1.0%: Slight pyridine-like, roasted vegetative, toasted Dutched cocoa background with a slight nutty nuance.Taste at 1ppm: Sweet roasted cocoa, coffee, chocolate, slightly seared savory beef, proteinous with green vegetative nuances.1