N,N-dimethylmethanamine oxide

• ChemBase ID: 111485
• Molecular Formular: C3H9NO
• Molecular Mass: 75.10966
• Monoisotopic Mass: 75.06841391
• SMILES: C[N+](C)(C)[O-]
• Canonical SMILES: [O-][N+](C)(C)C
• InChI: InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
• InChIKey: UYPYRKYUKCHHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethylmethanamine oxide
• IUPAC Traditional name: trimethylamine-n-oxide
• Synonyms: TRIMETHYLAMINE N-OXIDE DIHYDRATE; Trimethylamine N-oxide; N,N-Dimethylmethanamine N-Oxide Dihydrate; trimethylamine oxide; TMAe; TMANO; Trimethylamine N-oxide; 三甲胺N-氧化物

Database IDs

• CAS Number: 1184-78-7; 62637-93-8
• EC Number: 214-675-6
• MDL Number: MFCD00002048
• PubChem SID: 24859089; 162103089
• PubChem CID: 1145
• CHEBI ID: 15724
• Chemspider ID: 1113
• FEMA ID: 4245
• KEGG ID: C01104
• Unique Ingredient Identifier: FLD0K1SJ1A
• Wikipedia Title: Trimethylamine_N-oxide
• Flavis Number: 11.025

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.9439699
• LogD (pH = 7.4): -0.9343444
• Log P: -0.9342057
• Molar Refractivity: 22.033 cm^3
• Polarizability: 7.9283214 Å^3
• Polar Surface Area: 26.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: good in water
• Apperance: colourless solid
• Melting Point: 220–222 °C (hydrate: 96 °C); 220-222 °C(lit.); -97°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Grade: NI
• Linear Formula: (CH3)3N(O)

DETAILS

MP Biomedicals - 05219470

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 317594

Packaging
1, 5 g in glass bottle
Application
Demetallation1 and decarbonylation2,3 reagent for organometallic compounds. Mediates the conversion of thiols to disulfides.4

Toronto Research Chemicals - T795790

Trimethylamine N-Oxide Dihydrate is as an oxygen transfer agent used to promote heterometallic cluster catalyzing coordinative hydrogenation. Trimethylamine N-Oxide Dihydrate is also used as a catalyst in the preparation of thermally stable TiO2 nanorod i

REFERENCES

• Li, Q. et al.: Fen. Cuihua, 12, 1 (1998)
• Patra, N. et al. Polym. Degrad. Stab., 96, 1377 (1998)
• Cozzoli, P.D. et al.: J. Am. Chem. Soc., 126, 3868 (1998)