Back to Search
Molecule
Guaiazulene
CAS: 489-84-9 · C15H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 489-84-9
- Molecular Formula
- C15H18
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
489-84-9
SMILES
Cc1ccc(C(C)C)cc2c(C)ccc1-2
InChI Key
FWKQNCXZGNBPFD-UHFFFAOYSA-N
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
Names and Synonyms
- Guaiazulene Synonym
- Azulene, 1,4-dimethyl-7-(1-methylethyl)- Synonym
- Azulene, 7-isopropyl-1,4-dimethyl- Synonym
- 1,4-Dimethyl-7-(1-methylethyl)azulene Synonym
- Guaiazulene Synonym
- Azulon Synonym
- 1,4-Dimethyl-7-isopropylazulene Synonym
- Silazulon Synonym
- S-Guaiazulene Synonym
- 3,8-Dimethyl-5-(2-propyl)azulene Synonym
- 7-Isopropyl-1,4-dimethylazulene Synonym
- Eucazulen Synonym
- Kessazulen Synonym
- Purazulen Synonym
- Azulen-Beris Synonym
- Uroazulen Synonym
- Azunol Synonym
- Cuteazul Synonym
- Vetivazulen Synonym
- AZ 8 Synonym
- Vaumigan Synonym
- AZ 8 Beris Synonym
- NSC 4714 Synonym
- Guaiazulene blue Synonym
- 1,4-Dimethyl-7-propan-2-ylazulene Synonym
- 1,4-Dimethyl-7-(propan-2-yl)azulene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 153 °C | CAS Common Chemistry |
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.309 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.974 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Guaiazulene | 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 |
| 4.5316 | RDKit | |
| Molar Refractivity | 66.62700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 198.140850576 g/mol | RDKit |
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
Convert
Quick conversion
MW = 198.31 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
