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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 Weight:
154.253 g/mol
Names and Synonyms:
1,4-Cineole
1-Methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
1,4-Cineol
Isocineole
1,4-Cineole
1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane
7-Oxabicyclo[2.2.1]heptane, 1-isopropyl-4-methyl-
p-Menthane, 1,4-epoxy-
7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.253 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.135765196 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Physical Properties | LogP | 2.7441000000000013 | RDKit |
| molecular_mass | 154.25 g/mol | Legacy Database | |
| density | 0.90 g/cm³ | Legacy Database | |
| cas-boiling-point | 173-174 °C | Legacy Database | |
| cas-canonical-smile | O1C2(C)CCC1(CC2)C(C)C | Legacy Database | |
| cas-density | 0.8997 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=RFFOTVCVTJUTAD-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 1 °C | Legacy Database | |
| cas-name | 1,4-Cineole | Legacy Database | |
| Molar | Molar Refractivity | 45.52700000000002 | RDKit |
