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Molecule
Theaspirane
CAS: 36431-72-8 · C13H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36431-72-8
- Molecular Formula
- C13H22O
- Molecular Mass
- 194.32 g/mol
Identifiers
CAS Registry Number
36431-72-8
SMILES
CC1=CCCC(C)(C)C12CCC(C)O2
InChI Key
GYUZHTWCNKINPY-UHFFFAOYSA-N
InChI
InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3
Names and Synonyms
- Theaspirane Common Name
- 1-Oxaspiro[4.5]dec-6-ene, 2,6,10,10-tetramethyl- Synonym
- 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene Synonym
- Theaspirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.32 g/mol | CAS Common Chemistry |
| 194.31799999999998 g/mol | RDKit | |
| 194.318 g/mol | RDKit | |
| Canonical SMILES | O1C(C)CCC12C(=CCCC2(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GYUZHTWCNKINPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Theaspirane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.690400000000003 | RDKit |
| 3.6904 | RDKit | |
| Molar Refractivity | 59.28400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 194.167065324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 194.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22O.
