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Linalool Oxide
CAS: 60047-17-8 | C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60047-17-8
Molecular Formula:
C10H18O2
Molecular Mass:
170.25 g/mol
Names and Synonyms:
Linalool Oxide
2-Furanmethanol, 5-ethenyltetrahydro-α,α,5-trimethyl-
5-Ethenyltetrahydro-α,α,5-trimethyl-2-furanmethanol
2,6-Dimethyl-3,6-oxido-7-octen-2-ol
Linalool oxide
NSC 93936
2-Methyl-5-(1-hydroxy-1-methylethyl)-2-vinyltetrahydrofuran
2-Methyl-2-ethenyl-5-(1-hydroxy-1-methylethyl)-3,4-dihydrofuran
Linalool oxide furanoid
2-(5-Methyl-5-vinyltetrahydrofuran-2-yl)propan-2-ol
2-(5-Ethenyl-5-methyloxolan-2-yl)propan-2-ol
Identifiers:
SMILES:
C=CC1(C)CCC(C(C)(C)O)O1
InChI:
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3
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 | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999998 g/mol | RDKit | |
| 170.130679816 g/mol | RDKit | |
| Canonical SMILES | OC(C)(C)C1OC(C=C)(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRHDDEIRQPDPMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Linalool oxide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.8809999999999998 | RDKit |
| Molar Refractivity | 49.006800000000034 | RDKit |
