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Molecule
Cashmeran
CAS: 33704-61-9 · C14H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33704-61-9
- Molecular Formula
- C14H22O
- Molecular Mass
- 206.33 g/mol
Identifiers
CAS Registry Number
33704-61-9
SMILES
CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C
InChI Key
MIZGSAALSYARKU-UHFFFAOYSA-N
InChI
InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3
Names and Synonyms
- Cashmeran Synonym
- 4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl- Synonym
- 4(5H)-Indanone, 6,7-dihydro-1,1,2,3,3-pentamethyl- Synonym
- 1,2,3,5,6,7-Hexahydro-1,1,2,3,3-pentamethyl-4H-inden-4-one Synonym
- Cashmeran Synonym
- (±)-Cashmeran Synonym
- DPMI Synonym
- 6,7-Dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone Synonym
- Musk indanone Synonym
- 1,1,2,3,3-Pentamethyl-1,2,3,5,6,7-hexahydro-4H-inden-4-one Synonym
- 1,1,2,3,3-Pentamethyl-2,3,4,5,6,7-hexahydro-1H-inden-4-one Synonym
- 1,1,2,3,3-Pentamethyl-2,5,6,7-tetrahydroinden-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.33 g/mol | CAS Common Chemistry |
| 206.32899999999992 g/mol | RDKit | |
| 206.329 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cashmeran | CAS Common Chemistry |
| Boiling Point | 286.1 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MIZGSAALSYARKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-Cashmeran | CAS Common Chemistry |
| Cashmeran | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.738100000000003 | RDKit |
| 3.7381 | RDKit | |
| Molar Refractivity | 62.61000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 206.167065324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 206.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22O.
