3D Mol Similar

Betaine

: Iupac Name：2-(trimethylazaniumyl)acetate; CAS No.: 107-43-7; Molecular Weight：117.14634; Modify Date.: 2022-11-10 14:05; Introduction: 1. Adding betaine to the feed has protective effects on the vitamins contained in the feed, also makes feed be tolerable to high temperature and can subject to long-term storage, and thus greatly improving feed utilization rate as well as reducing the costs. Adding 0.05% betaine to the chicken feed can substitute 0.1% methionine; adding betaine to the bait have palatability effect on both fishes and shrimp, thus betaine can be used as the swelling agent of aquatic product in large amount. Adding betaine to the pig feed added betaine can increase the appetite of pigs and increase the rate of lean meat. 1kg Betaine is equivalent to 3.5kg of methionine. The ability to provide methyl of betaine is 1.2 times as strong as that of choline chloride, and 3.8 times as strong as that of methionine with a very significant feed efficiency. 2. It is used as betaine type amphoteric surfactants, also used as leveling agent of dye vat dyes.3. It can be used as feed grade anhydrous betaine for being as a feed additive. It is a natural and efficient methyl donor which can partially substitute methionine and choline chloride, lower the feed costs, reduce back-fat of pig, and increase the rate lean meat and carcass quality.4. It can be used for lowering blood pressure, anti-fatty liver and anti-aging.5. It can be used as a feed additive for promoting animal growth and increased disease resistance. View more+

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1. Names and Identifiers

: 1.1 Name; Betaine; 1.2 Synonyms; (Carboxymethyl)trimethylammonium inner salt (Carboxymethyl)trimethylammonium inner salt Oxyneurine (Carboxymethyl)trimethylammonium inner salt,Oxyneurine 2-N,N,N-trimethylammonio acetate Abromine Aminocoat BET Betain EINECS 203-490-6 jortaine LYCINE MFCD00012123 OXYNEURINE rubrinec trimethylammonioacetate trimethylglycine wolfberry Extract; View all

1.3 CAS No.: 107-43-7

1.4 CID: 247

1.5 EINECS(EC#): 203-490-6

1.6 Molecular Formula: C5H11NO2 (isomer)

1.7 Inchi: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

1.8 InChIkey: KWIUHFFTVRNATP-UHFFFAOYSA-N

1.9 Canonical Smiles: C[N+](C)(C)CC(=O)[O-]

1.10 Isomers Smiles: C[N+](C)(C)CC(=O)[O-]

2. Properties

2.1 Density: 1.00 g/mL at 20 oC

2.1 Melting point: 301℃

2.1 Boiling point: 218.95°C (rough estimate)

2.1 Refractive index: 1.4206 (estimate)

2.1 Precise Quality: 117.07900

2.1 PSA: 40.13000

2.1 logP: -1.55750

2.1 Solubility: methanol: 0.1?g/mL, clear

2.2 Appearance: white cryst. powder

2.3 Storage: Hygroscopic. Ambient temperatures.

2.4 Color/Form: Powder

2.5 pKa: 1.83(at 0℃)

2.6 Water Solubility: 160 g/100 mL

2.7 Spectral Properties: IR: 479 (Sadtler Research Laboratories IR grating collection)
MASS: 33359 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version); 8 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)

2.8 Stability: Stable. Hygroscopic. Incompatible with strong oxidizing agents.

2.9 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: ChEBI: The amino acid betaine derived from glycine.

3.2 Usage: 1. Adding betaine to the feed has protective effects on the vitamins contained in the feed, also makes feed be tolerable to high temperature and can subject to long-term storage, and thus greatly improving feed utilization rate as well as reducing the costs. Adding 0.05% betaine to the chicken feed can substitute 0.1% methionine; adding betaine to the bait have palatability effect on both fishes and shrimp, thus betaine can be used as the swelling agent of aquatic product in large amount. Adding betaine to the pig feed added betaine can increase the appetite of pigs and increase the rate of lean meat. 1kg Betaine is equivalent to 3.5kg of methionine. The ability to provide methyl of betaine is 1.2 times as strong as that of choline chloride, and 3.8 times as strong as that of methionine with a very significant feed efficiency. 2. It is used as betaine type amphoteric surfactants, also used as leveling agent of dye vat dyes.3. It can be used as feed grade anhydrous betaine for being as a feed additive. It is a natural and efficient methyl donor which can partially substitute methionine and choline chloride, lower the feed costs, reduce back-fat of pig, and increase the rate lean meat and carcass quality.4. It can be used for lowering blood pressure, anti-fatty liver and anti-aging.5. It can be used as a feed additive for promoting animal growth and increased disease resistance.; View all

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R20/21/22

4.1 Safety Statements: S24/25

4.1 Exposure Standards and Regulations: The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl betaine hydrochloride, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Betaine hydrochloride/
Drug products containing certain active ingredients offered over-the-counter (OTC) for certain uses. A number of active ingredients have been present in OTC drug products for various uses, as described below. However, based on evidence currently available, there are inadequate data to establish general recognition of the safety and effectiveness of these ingredients for the specified uses: betaine hydrochloride is included in digestive aid drug products. /Betaine hydrochloride/

4.2 Octanol/Water Partition Coefficient: log Kow = -4.9 (est)

4.3 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.4 RIDADR: 25kgs

4.4 Formulations/Preparations: Oral: For solution: 1 g/level scoopful Cystadane, (Orphan Medical)
Oral: 1 gram per 1.7 mL of powder (one scoopful) (Rx) (Cystadane).
Cystadane (betaine anhydrous for oral solution)
Betaine, in the form of a white, granular, hygroscopic powder referred to as anhydrous betaine ...

4.5 WGK Germany: 3

4.5 RTECS: DS5900000

4.5 Safety: Hazard Codes:?Xn
Risk Statements: 20/21/22-36/37/38?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36-26?
S24/25:Avoid contact with skin and eyes.?
S36:Wear suitable protective clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
RTECS: DS5900000
F: 3-10

4.6 Sensitive: Hygroscopic

4.7 Specification: ?Betaine (CAS NO.107-43-7) is also named as (Carboxymethyl)trimethylammonium hydroxide, inner salt ;?2-(Trimethylammonio)ethanoic acid, hydroxide, inner salt ; 4-04-00-02369 (Beilstein Handbook Reference) ; AI3-24187 ; AI3-52598 ; Abromine ; BRN 3537113 ; Cystadane ;?Glycine betaine ; Glycine, trimethylbetaine ; Glycocoll betaine ; Glycylbetaine ; Glykokollbetain ; Glykokollbetain [German] ; HSDB 7467 ; Jortaine ; Loramine AMB 13 ; Lycine ; NSC 166511 ; Oxyneurine ; Rubrine C ; Trimethylaminoacetic acid ; Trimethylglycine ; Trimethylglycocoll ; UNII-3SCV180C9W ; alpha-Earleine .?It is white cryst. powder.

4.8 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	830mg/kg (830mg/kg)	?	Medicina et Pharmacologia Experimentalis. Vol. 16, Pg. 529, 1967. ?
mouse	LD50	subcutaneous	10800mg/kg (10800mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: FLUID INTAKE LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Acta Biologica et Medica Germanica. Vol. 3, Pg. 28, 1959. ?

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Mass spectrum (electron ionization)

7. Synthesis Route

107-43-7Total: 34 Synthesis Route

62-49-7 40 Suppliers

107-43-7 497 Suppliers

Literatures:
Journal of Biological Chemistry, , vol. 144, p. 538 Biochemical Journal, , vol. 31, p. 870 Archives of Biochemistry, , vol. 24, p. 252 Am.J.Physiol., , vol. 121, p. 55
Yield: ~%

67-48-1 570 Suppliers

107-43-7 497 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 127, # 50 p. 17954 - 17961
Yield: ~%

77-78-1 91 Suppliers

107-43-7 497 Suppliers

Literatures:
Journal of Biological Chemistry, , vol. 133, p. 110 Journal of Biological Chemistry, , vol. 140, p. 849
Yield: ~%

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8. Other Information

8.0 Usage: Betaine is an active ingredient in toothpaste to control the symptoms of dryness of the mouth. It is used to treat homocystinuria, which is a defect in the major pathway of methionine biosynthesis. It is also used for boosting the immune system and for improving athletic performance. It is helpful to prevent noncancerous tumors in the colon (colorectal adenomas).

9. Computational chemical data

Molecular Weight: 117.14634g/mol
Molecular Formula: C₅H₁₁NO₂
Compound Is Canonicalized: True
XLogP3-AA: 0.5
Exact Mass: 117.078978594
Monoisotopic Mass: 117.078978594
Complexity: 87.6
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 40.1
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAAAADBgAQCCAMAAAAIAACQCAAAAAAAAAAAAACIAAACAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What are the benefits of betaine in health and wellness? Aug 07 2024
Introduction: Betaine, a compound widely existed in nature, has attracted much attention because of its unique physiological function. Whether as a nutritional supplement or in industrial production,..
What is betaine and how does it benefit the body? Aug 07 2024
Introduction: Betaine is an organic compound widely used in food and medicines, which has attracted attention with its unique chemical properties and health benefits. Understanding the basic nature o..
What are the Characteristics and Applications of Betaine? Jul 06 2024
Introduction Betaine, a naturally occurring compound known chemically as trimethylglycine, has gained attention in the chemical and biochemical fields for its versatile applications and benefits. This..
What are the applications and preparation process of Betaine in pharmaceutical production? Aug 15 2023
Betaine is a widely used compound in pharmaceutical production. This article will introduce the applications and preparation process of Betaine in the pharmaceutical industry. Applications of Betaine ..

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Betaine