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Molecule
Disuccinimidyl Suberate
CAS: 68528-80-3 · C16H20N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68528-80-3
- Molecular Formula
- C16H20N2O8
- Molecular Mass
- 368.34 g/mol
Identifiers
CAS Registry Number
68528-80-3
SMILES
O=C(CCCCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChI Key
ZWIBGKZDAWNIFC-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N2O8/c19-11-7-8-12(20)17(11)25-15(23)5-3-1-2-4-6-16(24)26-18-13(21)9-10-14(18)22/h1-10H2
Names and Synonyms
- Disuccinimidyl Suberate Common Name
- Octanedioic acid, 1,8-bis(2,5-dioxo-1-pyrrolidinyl) ester Synonym
- 2,5-Pyrrolidinedione, 1,1′-[(1,8-dioxo-1,8-octanediyl)bis(oxy)]bis- Synonym
- Disuccinimidyl suberate Synonym
- Octanedioic acid di-N-hydroxysuccinimide ester Synonym
- Suberic acid bis(N-hydroxy succinimide ester) Synonym
- NSC 340008 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.34 g/mol | CAS Common Chemistry |
| 368.34200000000016 g/mol | RDKit | |
| 368.342 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.295 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)CCCCCCC(=O)ON2C(=O)CCC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O8/c19-11-7-8-12(20)17(11)25-15(23)5-3-1-2-4-6-16(24)26-18-13(21)9-10-14(18)22/h1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWIBGKZDAWNIFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-64 °C | CAS Common Chemistry |
| Name | Disuccinimidyl suberate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 127.35999999999999 Ų | RDKit |
| 127.36 Ų | RDKit | |
| 126.9 Ų | chempirical lib | |
| LogP | 0.5413999999999997 | RDKit |
| 0.5414 | RDKit | |
| Molar Refractivity | 82.06000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 368.12196559999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 368.34 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
