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Guaiol
CAS: 489-86-1 | C15H26O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
489-86-1
Molecular Formula:
C15H26O
Molecular Mass:
222.37 g/mol
Names and Synonyms:
Guaiol
5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-α,α,3,8-tetramethyl-, (3S,5R,8S)-
Guaiol
Guai-1(5)-en-11-ol
5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-α,α,3,8-tetramethyl-, [3S-(3α,5α,8α)]-
5-Azulenemethanol, 1,2,3,4,5β,6,7,8-octahydro-α,α,3α,8α-tetramethyl-
(3S,5R,8S)-1,2,3,4,5,6,7,8-Octahydro-α,α,3,8-tetramethyl-5-azulenemethanol
Champaca camphor
Champacol
3,8-Dimethyl-5-α-hydroxyisopropyl-Δ9-octahydroazulene
Guaiac alcohol
(-)-Guaiol
NSC 19941
2-((3S,5R,8S)-3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-ol
Identifiers:
SMILES:
C[C@H]1CC[C@@H](C(C)(C)O)CC2=C1CC[C@@H]2C
InChI:
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
Key Properties
Boiling Point
132-136 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
91 °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 | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999993 g/mol | RDKit | |
| 222.198365452 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9714 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Guaiol | CAS Common Chemistry |
| Boiling Point | 132-136 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C)(C)C1CC2=C(CCC2C)C(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TWVJWDMOZJXUID-SDDRHHMPSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | (-)-Guaiol | CAS Common Chemistry |
| Guaiol | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.9200000000000035 | RDKit |
| Molar Refractivity | 68.22680000000005 | RDKit |
