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1,4-Cineole
CAS: 470-67-7 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
470-67-7
Molecular Formula:
C10H18O
Molecular Mass:
154.25 g/mol
Names and Synonyms:
1,4-Cineole
7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-
p-Menthane, 1,4-epoxy-
7-Oxabicyclo[2.2.1]heptane, 1-isopropyl-4-methyl-
1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane
1,4-Cineole
Isocineole
1,4-Cineol
1-Methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
Identifiers:
SMILES:
CC(C)C12CCC(C)(CC1)O2
InChI:
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
Key Properties
Boiling Point
173-174 °C
CAS Common Chemistry
Melting Point
1 °C
CAS Common Chemistry
Density
0.90 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 | 154.25 g/mol | CAS Common Chemistry |
| 154.253 g/mol | RDKit | |
| 154.135765196 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8997 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 173-174 °C | CAS Common Chemistry |
| Canonical SMILES | O1C2(C)CCC1(CC2)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RFFOTVCVTJUTAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1 °C | CAS Common Chemistry |
| Name | 1,4-Cineole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.7441000000000013 | RDKit |
| Molar Refractivity | 45.52700000000002 | RDKit |
