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Betaine monohydrate

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Name

Betaine monohydrate

EINECS 209-684-7
CAS No. 590-47-6 Density N/A
PSA 49.36000 LogP -1.62180
Solubility >100 g/100 mL in water Melting Point 293oC
Formula C5H13NO3 Boiling Point N/A
Molecular Weight 135.163 Flash Point N/A
Transport Information N/A Appearance white crystals or crystalline powder
Safety 24/25-36-26 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 590-47-6 (Betaine monohydrate) Hazard Symbols HarmfulXn
Synonyms

Methanaminium,1-carboxy-N,N,N-trimethyl-, hydroxide (9CI);Carboxymethyltrimethylammonium hydroxide;Trimethylglycinehydroxide;

 

Betaine monohydrate Specification

The IUPAC name of Methanaminium,1-carboxy-N,N,N-trimethyl-, hydroxide (1:1) is 2-(trimethylazaniumyl)acetate hydrate. With the CAS registry number 590-47-6, it is also named as Betaine monohydrate. It is white crystals or crystalline powder which is easily soluble in water and soluble in methanol. Additionally, this chemical can be used in medicine, food additives, feed additives, cosmetics and other industry. Moreover, it should be sealed in the container and placed in the cool and dry aera.

The other characteristics of Methanaminium,1-carboxy-N,N,N-trimethyl-, hydroxide (1:1) can be summarized as: (1)ACD/LogP: -3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.65; (4)ACD/LogD (pH 7.4): -2.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.61; (8)ACD/KOC (pH 7.4): 1.61; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Rotatable Bond Count: 1; (13)Exact Mass: 135.089543; (14)MonoIsotopic Mass: 135.089543; (15)Topological Polar Surface Area: 41.1; (16)Heavy Atom Count: 9; (17)Complexity: 87.6.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin, so people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:[OH-].O=C(O)C[N+](C)(C)C
2. InChI:InChI=1/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2 
3. InChIKey:NJZRLXNBGZBREL-UHFFFAOYAL

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