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62637-93-8 molecular structure
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N,N-dimethylmethanamine oxide

ChemBase ID: 111485
Molecular Formular: C3H9NO
Molecular Mass: 75.10966
Monoisotopic Mass: 75.06841391
SMILES and InChIs

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

Cite this record

CBID:111485 http://www.chembase.cn/molecule-111485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
62637-93-8
1184-78-7
EC Number
214-675-6
MDL Number
MFCD00002048
PubChem SID
162103089
24859089
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

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9439699  LogD (pH = 7.4) -0.9343444 
Log P -0.9342057  Molar Refractivity 22.033 cm3
Polarizability 7.9283214 Å3 Polar Surface Area 26.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
good in water expand Show data source
Apperance
colourless solid expand Show data source
Melting Point
220–222 °C (hydrate: 96 °C) expand Show data source
220-222 °C(lit.) expand Show data source
-97°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Grade
NI expand Show data source
Certificate of Analysis
Download expand Show data source
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Linear Formula
(CH3)3N(O) expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05219470 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 317594 external link
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 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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