Trimethylglycine

CAS: 107-43-7 | C5H11NO2

2D Structure

Loading 3D structure...

CAS Registry Number

107-43-7

SMILES

C[N+](C)(C)CC(=O)[O-]

InChI Key

KWIUHFFTVRNATP-UHFFFAOYSA-N

InChI

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

Trimethylglycine Synonym
Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt Synonym
Betaine Synonym
Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt Synonym
Ammonium compounds, substituted, (carboxymethyl)trimethyl-, hydroxide, inner salt Synonym
α-Earleine Synonym
Glycine, trimethylbetaine Synonym
Glycine betaine Synonym
Glycocoll betaine Synonym
Lycine Synonym
Oxyneurine Synonym
Trimethylglycine Synonym
Trimethylglycocoll Synonym
Glycylbetaine Synonym
(Carboxymethyl)trimethylammonium hydroxide inner salt Synonym
Abromine Synonym
Loramine AMB 13 Synonym
Rubrine C Synonym
(Trimethylammonio)acetate Synonym
Aminocoat Synonym
N,N,N-Trimethylglycine Synonym
Aquadew AN 100 Synonym
FinnStim Synonym
Betafin BCR Synonym
Greenstim Synonym
Betafin Synonym
Betafin BP Synonym
Cystadane Synonym
Betafin BP 20 Synonym
Trimethylbetaine Synonym
Fencaijian Synonym
Bluestim Synonym
Auqadew AN 100 Synonym
Genecare OSMS BA Synonym
Intracell Synonym
2-(Trimethylazaniumyl)acetate Synonym
Genencare OSMS BA Synonym

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	117.15 g/mol	CAS Common Chemistry
	117.14799999999998 g/mol	RDKit
	117.148 g/mol	RDKit
Wikipedia Url	https://en.wikipedia.org/wiki/Trimethylglycine	CAS Common Chemistry
Canonical SMILES	O=C([O-])C[N+](C)(C)C	CAS Common Chemistry
InChI	InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3	CAS Common Chemistry
InChI Key	InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	293 °C (decomp)	CAS Common Chemistry
Name	Betaine	CAS Common Chemistry
	Trimethylglycine	CAS Common Chemistry
Heavy Atom Count	8	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	40.129999999999995 Å²	RDKit
	40.13 Å²	RDKit
	38.3 Å²	chempirical lib
LogP	-1.5574999999999983	RDKit
	-1.5575	RDKit
Molar Refractivity	27.906399999999987 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.8	RDKit
Exact Mass	117.078978592 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C5H11NO2.