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Molecule
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
Identifiers
CAS Registry Number
489-86-1
SMILES
C[C@H]1CC[C@@H](C(C)(C)O)CC2=C1CC[C@@H]2C
InChI Key
TWVJWDMOZJXUID-SDDRHHMPSA-N
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
Names and Synonyms
- Guaiol Synonym
- 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-α,α,3,8-tetramethyl-, (3S,5R,8S)- Synonym
- Guaiol Synonym
- Guai-1(5)-en-11-ol Synonym
- 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-α,α,3,8-tetramethyl-, [3S-(3α,5α,8α)]- Synonym
- 5-Azulenemethanol, 1,2,3,4,5β,6,7,8-octahydro-α,α,3α,8α-tetramethyl- Synonym
- (3S,5R,8S)-1,2,3,4,5,6,7,8-Octahydro-α,α,3,8-tetramethyl-5-azulenemethanol Synonym
- Champaca camphor Synonym
- Champacol Synonym
- 3,8-Dimethyl-5-α-hydroxyisopropyl-Δ9-octahydroazulene Synonym
- Guaiac alcohol Synonym
- (-)-Guaiol Synonym
- NSC 19941 Synonym
- 2-((3S,5R,8S)-3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999993 g/mol | RDKit | |
| 222.372 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9714 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Guaiol | 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 |
| 3.92 | RDKit | |
| Molar Refractivity | 68.22680000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 222.198365452 g/mol | RDKit |
| Boiling Point | 132-136 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 222.37 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H26O.
