2,4,6-trimethylbenzaldehyde

• ChemBase ID: 106979
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: Cc1cc(C)c(C=O)c(C)c1
• Canonical SMILES: O=Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3
• InChIKey: HIKRJHFHGKZKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylbenzaldehyde
• IUPAC Traditional name: benzaldehyde, 2,4,6-trimethyl-
• Synonyms: MESITALDEHYDE; 2,4,6-Trimethylbenzaldehyde; 2-Formyl-1,3,5-trimethylbenzene; 2-Formylmesitylene; Mesitaldehyde; 2,4,6-TriMethylbenzaldehyde; 2,4,6-三甲基苯甲醛; 2-甲酰-1,3,5-三甲苯; 2-甲酰均三甲苯; 米醛; 2,4,6-三甲基苯甲醛

Database IDs

• CAS Number: 487-68-3
• EC Number: 207-662-1
• MDL Number: MFCD00003341
• Beilstein Number: 1364114
• PubChem SID: 24897118; 162093399; 24882997
• PubChem CID: 10254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2260122
• LogD (pH = 7.4): 3.2260122
• Log P: 3.2260122
• Molar Refractivity: 47.7656 cm^3
• Polarizability: 17.528116 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Liquid
• Melting Point: 10-12 °C(lit.); 14°C
• Boiling Point: 237 °C(lit.); 237°C
• Flash Point: 106 °C; 106°C(222°F); 222.8 °F
• Density: 1.005; 1.005 g/mL at 25 °C(lit.)
• Refractive Index: 1.5540; n20/D 1.553; n20/D 1.553(lit.)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: CU8500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC); 98%
• Grade: technical
• Contains: ~0.1% hydroquinone as stabilizer
• Linear Formula: (CH3)3C6H2CHO

DETAILS

MP Biomedicals - 05202113

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M6808

Packaging
2, 10, 50 g in glass bottle