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1,8-Diazabicyclo(5.4.0)Undec-7-Ene
CAS: 6674-22-2 | C9H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6674-22-2
Molecular Formula:
C9H16N2
Molecular Mass:
152.24 g/mol
Names and Synonyms:
1,8-Diazabicyclo(5.4.0)Undec-7-Ene
Pyrimido[1,2-a]azepine, 2,3,4,6,7,8,9,10-octahydro-
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine
1,8-Diazabicyclo[5.4.0]undec-7-ene
1,8-Diaza-7-bicyclo[5.4.0]undecene
DBU
Polycat DBU
1,8-Diazabicyclo[5.4.0]undecene-7
U-CAT SA 851
NSC 111184
NSC 230466
Dabco DBU
Amicure DBUE
Alcanpoudre DBU 70-3KG
1,8-Diazabicyclo[5.4.0]undeca-7-ene
Lupragen N 700
PC CAT DBU
1,8-Diazabicycloundec-7-ene
San-apro
Diazabicyclo[5.4.0]undec-7-ene
Active D 10
2H,3H,4H,6H,7H,8H,9H,10H-Pyrimido[1,2-a]azepine
Identifiers:
SMILES:
C1CCC2=NCCCN2CC1
InChI:
InChI=1S/C9H16N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-8H2
Key Properties
Boiling Point
97-98 °C @ Press: 3 Torr
CAS Common Chemistry
Density
1.04 g/cm³
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 | 152.24 g/mol | CAS Common Chemistry |
| 152.24099999999999 g/mol | RDKit | |
| 152.131348512 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0378 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,8-Diazabicyclo(5.4.0)undec-7-ene | CAS Common Chemistry |
| Boiling Point | 97-98 °C @ Press: 3 Torr | 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 |
| LogP | 1.6646 | RDKit |
| Molar Refractivity | 46.96000000000003 | RDKit |
