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4-Acetamidobutyric Acid
CAS: 3025-96-5 | C6H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3025-96-5
Molecular Formula:
C6H11NO3
Molecular Mass:
145.16 g/mol
Names and Synonyms:
4-Acetamidobutyric Acid
Butanoic acid, 4-(acetylamino)-
4-Acetamidobutyric acid
N-Acetyl-4-aminobutanoic acid
4-Acetylaminobutyric acid
N-Acetyl-γ-aminobutyric acid
N-acetyl GABA
NSC 27423
4-Acetamidobutanoic acid
Butyric acid, 4-acetamido-
4-(Acetylamino)butanoic acid
N-Acetyl-4-aminobutyric acid
Identifiers:
SMILES:
CC(O)=NCCCC(=O)O
InChI:
InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
Key Properties
Melting Point
126-128 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.16 g/mol | CAS Common Chemistry |
| 145.15800000000002 g/mol | RDKit | |
| 145.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-128 °C | CAS Common Chemistry |
| Name | 4-Acetamidobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.8276000000000001 | RDKit |
| Molar Refractivity | 37.474599999999995 | RDKit |
