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Guaiazulene
CAS: 489-84-9 | C15H18
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
489-84-9
Molecular Formula:
C15H18
Molecular Mass:
198.31 g/mol
Names and Synonyms:
Guaiazulene
Azulene, 1,4-dimethyl-7-(1-methylethyl)-
Azulene, 7-isopropyl-1,4-dimethyl-
1,4-Dimethyl-7-(1-methylethyl)azulene
Guaiazulene
Azulon
1,4-Dimethyl-7-isopropylazulene
Silazulon
S-Guaiazulene
3,8-Dimethyl-5-(2-propyl)azulene
7-Isopropyl-1,4-dimethylazulene
Eucazulen
Kessazulen
Purazulen
Azulen-Beris
Uroazulen
Azunol
Cuteazul
Vetivazulen
AZ 8
Vaumigan
AZ 8 Beris
NSC 4714
Guaiazulene blue
1,4-Dimethyl-7-propan-2-ylazulene
1,4-Dimethyl-7-(propan-2-yl)azulene
Identifiers:
SMILES:
Cc1ccc(C(C)C)cc2c(C)ccc1-2
InChI:
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
Key Properties
Boiling Point
153 °C
CAS Common Chemistry
Melting Point
31.5 °C
CAS Common Chemistry
Density
0.97 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 | 198.31 g/mol | CAS Common Chemistry |
| 198.309 g/mol | RDKit | |
| 198.140850576 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.974 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Guaiazulene | CAS Common Chemistry |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C2=CC=C(C2=CC1C(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FWKQNCXZGNBPFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31.5 °C | CAS Common Chemistry |
| Name | Guaiazulene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.531640000000004 | RDKit |
| Molar Refractivity | 66.62700000000004 | RDKit |
