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Molecule
6-Methoxy-1-Indanone
CAS: 13623-25-1 · C10H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13623-25-1
- Molecular Formula
- C10H10O2
- Molecular Mass
- 162.19 g/mol
Identifiers
CAS Registry Number
13623-25-1
SMILES
COc1ccc2c(c1)C(=O)CC2
InChI Key
UJGDLLGKMWVCPT-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2/c1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6H,3,5H2,1H3
Names and Synonyms
- 6-Methoxy-1-Indanone Systematic Name
- 1H-Inden-1-one, 2,3-dihydro-6-methoxy- Synonym
- 1-Indanone, 6-methoxy- Synonym
- 2,3-Dihydro-6-methoxy-1H-inden-1-one Synonym
- 6-Methoxy-1-indanone Synonym
- 6-Methoxyindane-1-one Synonym
- NSC 338231 Synonym
- 6-Methoxy-2,3-dihydro-1H-inden-1-one Synonym
- 2,3-Dihydro-6-methoxyinden-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.18799999999996 g/mol | RDKit | |
| 162.188 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(OC)=CC=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6H,3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UJGDLLGKMWVCPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | 6-Methoxy-1-indanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8241 | RDKit |
| 1.7 | chempirical lib | |
| Molar Refractivity | 45.64550000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 162.06807956 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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 = 162.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O2.
