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Rose Oxide
CAS: 16409-43-1 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16409-43-1
Molecular Formula:
C10H18O
Molecular Mass:
154.25 g/mol
Names and Synonyms:
Rose Oxide
2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propen-1-yl)-
2H-Pyran, tetrahydro-4-methyl-2-(2-methylpropenyl)-
2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-
Pyran, tetrahydro-4-methyl-2-(2-methylpropenyl)-
Tetrahydro-4-methyl-2-(2-methyl-1-propen-1-yl)-2H-pyran
Rose oxide
Rosoxide
Rosenoxide
Rose oxide L
4-Methyl-2-(2-methyl-1-propenyl)tetrahydro-2H-pyran
Tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran
Tetrahydro-4-methyl-2-(2-methylpropenyl)-2H-pyran
Rose ether
4-Methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran
Rose Oxide 90
Identifiers:
SMILES:
CC(C)=CC1CC(C)CCO1
InChI:
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3
Key Properties
Boiling Point
58 °C @ Press: 12 Torr
CAS Common Chemistry
Density
0.88 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 | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8753 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rose_oxide | CAS Common Chemistry |
| Boiling Point | 58 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O1CCC(C)CC1C=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CZCBTSFUTPZVKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Rose oxide | 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 | 2.7677000000000014 | RDKit |
| Molar Refractivity | 47.569000000000024 | RDKit |
