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Molecule
Wieland–Miescher Ketone
CAS: 20007-72-1 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20007-72-1
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
20007-72-1
SMILES
CC12CCC(=O)C=C1CCCC2=O
InChI Key
DNHDRUMZDHWHKG-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3
Names and Synonyms
- Wieland–Miescher Ketone Common Name
- Wieland-Miescher ketone Synonym
- 1,6(2H,7H)-Naphthalenedione, 3,4,8,8a-tetrahydro-8a-methyl- Synonym
- 3,4,8,8a-Tetrahydro-8a-methyl-1,6(2H,7H)-naphthalenedione Synonym
- 9-Methyl-Δ5,10-octalin-1,6-dione Synonym
- 9-Methyl-1,6-dioxo-1,2,3,4,6,7,8,9-octahydronaphthalene Synonym
- 9-Methyl-5(10)-octalin-1,6-dione Synonym
- MODX Synonym
- (±)-8a-Methyl-1,2,3,4,6,7,8,8a-octahydro-1,6-naphthalenedione Synonym
- (R/S)-Wieland-Miescher ketone Synonym
- NSC 87581 Synonym
- (±)-Wieland-Miescher ketone Synonym
- 8a-Methyl-3,4,8,8a-tetrahydronaphthalene-1,6(2H,7H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.23099999999997 g/mol | RDKit | |
| 178.231 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Wieland%E2%80%93Miescher_ketone | CAS Common Chemistry |
| Boiling Point | 106-108 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2CCCC(=O)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNHDRUMZDHWHKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41.5-42.5 °C @ Solvent: Diisopropyl ether | CAS Common Chemistry |
| Name | (±)-Wieland-Miescher ketone | CAS Common Chemistry |
| Wieland–Miescher ketone | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.035 | RDKit |
| Molar Refractivity | 49.28900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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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MW = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
