Acetyl-Β-Alanine

CAS: 3025-95-4 | C5H9NO3

2D Structure

Loading 3D structure...

CAS Registry Number

3025-95-4

SMILES

CC(O)=NCCC(=O)O

InChI Key

LJLLAWRMBZNPMO-UHFFFAOYSA-N

InChI

InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	131.13 g/mol	CAS Common Chemistry
	131.131 g/mol	RDKit
Canonical SMILES	O=C(O)CCNC(=O)C	CAS Common Chemistry
InChI	InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)	CAS Common Chemistry
InChI Key	InChIKey=LJLLAWRMBZNPMO-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	77-79 °C	CAS Common Chemistry
Name	Acetyl-β-alanine	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	69.89 Å²	RDKit
LogP	0.4375000000000001	RDKit
	0.4375	RDKit
Molar Refractivity	32.85759999999999 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.6	RDKit
Exact Mass	131.058243148 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 C5H9NO3.