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Hexamethylene Bisacetamide
CAS: 3073-59-4 | C10H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3073-59-4
Molecular Formula:
C10H20N2O2
Molecular Mass:
200.28 g/mol
Names and Synonyms:
Hexamethylene Bisacetamide
Acetamide, N,N′-1,6-hexanediylbis-
Acetamide, N,N′-hexamethylenebis-
N,N′-1,6-Hexanediylbis[acetamide]
Hexamethylenediacetamide
N,N′-Diacetylhexamethylenediamine
N,N′-Hexamethylenebisacetamide
Hexamethylene bisacetamide
DADH
HMBA
NSC 95580
1,6-Hexanebisacetoacetamide
Identifiers:
SMILES:
CC(O)=NCCCCCCN=C(C)O
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)
Key Properties
Boiling Point
208 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
125 °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 | 200.28 g/mol | CAS Common Chemistry |
| 200.28199999999998 g/mol | RDKit | |
| 200.15247788 g/mol | RDKit | |
| Boiling Point | 208 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 59.67760000000004 | RDKit |
