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Hinokitiol
CAS: 499-44-5 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
499-44-5
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
Hinokitiol
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-
2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one
Hinokitiol
2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one
4-Isopropyltropolone
β-Thujaplicin
β-Thujaplicine
β-Isopropyltropolon
IPT
6-Isopropyltropolone
Hyka 1
S-HT
HT-SF
NSC 18804
Kisei Pro-Sol N
Hinokitiol S-HT
beta-Thujaplicin
beta-Thujaplicine
H 0142
2-Hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
2-Hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
2-Hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
Identifiers:
SMILES:
CC(C)c1cccc(O)c(=O)c1
InChI:
InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
Key Properties
Melting Point
52-52.5 °C
CAS Common Chemistry
Density
1.21 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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999995 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.46580000000003 | RDKit |
