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Molecule
Hexamethylene Bisacetamide
CAS: 3073-59-4 · C10H20N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3073-59-4
- Molecular Formula
- C10H20N2O2
- Molecular Mass
- 200.28 g/mol
Identifiers
CAS Registry Number
3073-59-4
SMILES
CC(O)=NCCCCCCN=C(C)O
InChI Key
BNQSTAOJRULKNX-UHFFFAOYSA-N
InChI
InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14)
Names and Synonyms
- Hexamethylene Bisacetamide Synonym
- Acetamide, N,N′-1,6-hexanediylbis- Synonym
- Acetamide, N,N′-hexamethylenebis- Synonym
- N,N′-1,6-Hexanediylbis[acetamide] Synonym
- Hexamethylenediacetamide Synonym
- N,N′-Diacetylhexamethylenediamine Synonym
- N,N′-Hexamethylenebisacetamide Synonym
- Hexamethylene bisacetamide Synonym
- DADH Synonym
- HMBA Synonym
- NSC 95580 Synonym
- 1,6-Hexanebisacetoacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.28 g/mol | CAS Common Chemistry |
| 200.28199999999998 g/mol | RDKit | |
| 200.282 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCCCCCNC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20N2O2/c1-9(13)11-7-5-3-4-6-8-12-10(2)14/h3-8H2,1-2H3,(H,11,13)(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BNQSTAOJRULKNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | Hexamethylene bisacetamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 2.4996 | RDKit |
| 2.25 | chempirical lib | |
| Molar Refractivity | 59.67760000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 200.15247788 g/mol | RDKit |
| Boiling Point | 208 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
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.
External Resources
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MW = 200.28 g/mol. Edit any field — others recompute live.
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