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Molecule
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
Identifiers
CAS Registry Number
16409-43-1
SMILES
CC(C)=CC1CC(C)CCO1
InChI Key
CZCBTSFUTPZVKJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3
Names and Synonyms
- Rose Oxide Synonym
- 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propen-1-yl)- Synonym
- 2H-Pyran, tetrahydro-4-methyl-2-(2-methylpropenyl)- Synonym
- 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)- Synonym
- Pyran, tetrahydro-4-methyl-2-(2-methylpropenyl)- Synonym
- Tetrahydro-4-methyl-2-(2-methyl-1-propen-1-yl)-2H-pyran Synonym
- Rose oxide Synonym
- Rosoxide Synonym
- Rosenoxide Synonym
- Rose oxide L Synonym
- 4-Methyl-2-(2-methyl-1-propenyl)tetrahydro-2H-pyran Synonym
- Tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran Synonym
- Tetrahydro-4-methyl-2-(2-methylpropenyl)-2H-pyran Synonym
- Rose ether Synonym
- 4-Methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran Synonym
- Rose Oxide 90 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.253 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8753 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rose_oxide | 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 |
| 2.7677 | RDKit | |
| Molar Refractivity | 47.569000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 154.135765196 g/mol | RDKit |
| Boiling Point | 58 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 154.25 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O.
