Back to Search
Molecule
Cinmethylin
CAS: 87818-31-3 · C18H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87818-31-3
- Molecular Formula
- C18H26O2
- Molecular Mass
- 274.40 g/mol
Identifiers
CAS Registry Number
87818-31-3
SMILES
Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2
InChI Key
QMTNOLKHSWIQBE-FFRIMDHNNA-N
InChI
InChI=1/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/s2
Names and Synonyms
- Cinmethylin Common Name
- 7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-, (1R,2S,4S)-rel- Synonym
- 7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-, exo-(±)- Synonym
- rel-(1R,2S,4S)-1-Methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane Synonym
- Cinmethylin Synonym
- Cinch Synonym
- 7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-, exo- Synonym
- SD 95481 Synonym
- (±)-2-exo-(2-Methylbenzyloxy)-1-methyl-4-isopropyl-7-oxabicyclo[2.2.1]heptane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.40 g/mol | CAS Common Chemistry |
| 274.40399999999994 g/mol | RDKit | |
| 274.404 g/mol | RDKit | |
| Boiling Point | 313 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC=1C=CC=CC1C)C2CC3(OC2(C)CC3)C(C)C | CAS Common Chemistry |
| InChI | InChI=1/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=QMTNOLKHSWIQBE-FFRIMDHNNA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Cinmethylin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.2478200000000035 | RDKit |
| 4.2478 | RDKit | |
| Molar Refractivity | 80.66600000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 274.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 274.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H26O2.
