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Molecule
Acetic Acid N-Hydroxysuccinimide Ester
CAS: 14464-29-0 · C6H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14464-29-0
- Molecular Formula
- C6H7NO4
- Molecular Mass
- 157.12 g/mol
Identifiers
CAS Registry Number
14464-29-0
SMILES
CC(=O)ON1C(=O)CCC1=O
InChI Key
SIFCHNIAAPMMKG-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO4/c1-4(8)11-7-5(9)2-3-6(7)10/h2-3H2,1H3
Names and Synonyms
- Acetic Acid N-Hydroxysuccinimide Ester Common Name
- O-Acetyl-N,N-succinyl hydroxylamine Synonym
- Acetic acid N-hydroxysuccinimide ester Synonym
- N-Hydroxysuccinimidyl acetate Synonym
- Ac-OSu Synonym
- (2,5-Dioxopyrrolidin-1-yl) acetate Synonym
- 2,5-Pyrrolidinedione, 1-(acetyloxy)- Synonym
- Succinimide, N-acetoxy- Synonym
- 1-(Acetyloxy)-2,5-pyrrolidinedione Synonym
- N-Acetoxysuccinimide Synonym
- N-Hydroxysuccinimide acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.12 g/mol | CAS Common Chemistry |
| 157.12499999999997 g/mol | RDKit | |
| 157.125 g/mol | RDKit | |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO4/c1-4(8)11-7-5(9)2-3-6(7)10/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SIFCHNIAAPMMKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131-132 °C @ Solvent: Hexane, Benzene | CAS Common Chemistry |
| Name | Acetic acid N-hydroxysuccinimide ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.68 Ų | RDKit |
| 63.45 Ų | chempirical lib | |
| LogP | -0.38650000000000007 | RDKit |
| -0.3865 | RDKit | |
| Molar Refractivity | 32.852999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 157.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 157.12 g/mol. Edit any field — others recompute live.
