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Cinmethylin
CAS: 87818-31-3 | C18H26O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
87818-31-3
Molecular Formula:
C18H26O2
Molecular Mass:
274.40 g/mol
Names and Synonyms:
Cinmethylin
7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-, (1R,2S,4S)-rel-
7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-, exo-(±)-
rel-(1R,2S,4S)-1-Methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane
Cinmethylin
Cinch
7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-, exo-
SD 95481
(±)-2-exo-(2-Methylbenzyloxy)-1-methyl-4-isopropyl-7-oxabicyclo[2.2.1]heptane
Identifiers:
SMILES:
Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2
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
Key Properties
Boiling Point
313 °C
CAS Common Chemistry
Melting Point
<25 °C
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 | 274.40 g/mol | CAS Common Chemistry |
| 274.40399999999994 g/mol | RDKit | |
| 274.193280072 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 |
| Molar Refractivity | 80.66600000000005 | RDKit |
