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Cis-Tetrahydro-3A,6A-Dimethyl-2,5(1H,3H)-Pentalenedione
CAS: 21170-10-5 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21170-10-5
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
Cis-Tetrahydro-3A,6A-Dimethyl-2,5(1H,3H)-Pentalenedione
2,5(1H,3H)-Pentalenedione, tetrahydro-3a,6a-dimethyl-, cis-
cis-Tetrahydro-3a,6a-dimethyl-2,5(1H,3H)-pentalenedione
Identifiers:
SMILES:
C[C@]12CC(=O)C[C@@]1(C)CC(=O)C2
InChI:
InChI=1/C10H14O2/c1-9-3-7(11)5-10(9,2)6-8(12)4-9/h3-6H2,1-2H3/t9-,10+
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 | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| 166.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C1CC2(C)CC(=O)CC2(C)C1 | CAS Common Chemistry |
| InChI | InChI=1/C10H14O2/c1-9-3-7(11)5-10(9,2)6-8(12)4-9/h3-6H2,1-2H3/t9-,10+ | CAS Common Chemistry |
| InChI Key | InChIKey=KGZWVKASYOPUET-AOOOYVTPNA-N | CAS Common Chemistry |
| Name | cis-Tetrahydro-3a,6a-dimethyl-2,5(1H,3H)-pentalenedione | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.7247999999999999 | RDKit |
| Molar Refractivity | 44.69600000000002 | RDKit |
