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Molecule
1,8-Diazabicyclo(5.4.0)Undec-7-Ene
CAS: 6674-22-2 · C9H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6674-22-2
- Molecular Formula
- C9H16N2
- Molecular Mass
- 152.24 g/mol
Identifiers
CAS Registry Number
6674-22-2
SMILES
C1CCC2=NCCCN2CC1
InChI Key
GQHTUMJGOHRCHB-UHFFFAOYSA-N
InChI
InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2
Names and Synonyms
- 1,8-Diazabicyclo(5.4.0)Undec-7-Ene Synonym
- Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro- Synonym
- 2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine Synonym
- 1,8-Diazabicyclo[5.4.0]undec-7-ene Synonym
- 1,8-Diaza-7-bicyclo[5.4.0]undecene Synonym
- DBU Synonym
- Polycat DBU Synonym
- 1,8-Diazabicyclo[5.4.0]undecene-7 Synonym
- U-CAT SA 851 Synonym
- NSC 111184 Synonym
- NSC 230466 Synonym
- Dabco DBU Synonym
- Amicure DBUE Synonym
- Alcanpoudre DBU 70-3KG Synonym
- 1,8-Diazabicyclo[5.4.0]undeca-7-ene Synonym
- Lupragen N 700 Synonym
- PC CAT DBU Synonym
- 1,8-Diazabicycloundec-7-ene Synonym
- San-apro Synonym
- Diazabicyclo[5.4.0]undec-7-ene Synonym
- Active D 10 Synonym
- 2H,3H,4H,6H,7H,8H,9H,10H-Pyrimido[1,2-a]azepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.24 g/mol | CAS Common Chemistry |
| 152.24099999999999 g/mol | RDKit | |
| 152.241 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0378 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,8-Diazabicyclo(5.4.0)undec-7-ene | CAS Common Chemistry |
| Canonical SMILES | N1=C2N(CCC1)CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GQHTUMJGOHRCHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,8-Diazabicyclo[5.4.0]undec-7-ene | CAS Common Chemistry |
| 1,8-Diazabicyclo(5.4.0)undec-7-ene | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.6 Ų | RDKit |
| 15.37 Ų | chempirical lib | |
| LogP | 1.6646 | RDKit |
| Molar Refractivity | 46.96000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 152.131348512 g/mol | RDKit |
| Boiling Point | 97-98 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 152.24 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16N2.
