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Molecule
Hinokitiol
CAS: 499-44-5 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 499-44-5
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
499-44-5
SMILES
CC(C)c1cccc(O)c(=O)c1
InChI Key
FUWUEFKEXZQKKA-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
Names and Synonyms
- Hinokitiol Synonym
- 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)- Synonym
- 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl- Synonym
- 2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one Synonym
- Hinokitiol Synonym
- 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one Synonym
- 4-Isopropyltropolone Synonym
- β-Thujaplicin Synonym
- β-Thujaplicine Synonym
- β-Isopropyltropolon Synonym
- IPT Synonym
- 6-Isopropyltropolone Synonym
- Hyka 1 Synonym
- S-HT Synonym
- HT-SF Synonym
- NSC 18804 Synonym
- Kisei Pro-Sol N Synonym
- Hinokitiol S-HT Synonym
- beta-Thujaplicin Synonym
- beta-Thujaplicine Synonym
- H 0142 Synonym
- 2-Hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one Synonym
- 2-Hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-one Synonym
- 2-Hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999995 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| 165.212 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.21 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hinokitiol | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC=C(C=C1O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FUWUEFKEXZQKKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-52.5 °C | CAS Common Chemistry |
| Name | Hinokitiol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8758000000000001 | RDKit |
| 1.8758 | RDKit | |
| Molar Refractivity | 48.46580000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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MW = 164.20 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
