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5-Methoxy-1-Indanone
CAS: 5111-70-6 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5111-70-6
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
5-Methoxy-1-Indanone
1H-Inden-1-one, 2,3-dihydro-5-methoxy-
1-Indanone, 5-methoxy-
2,3-Dihydro-5-methoxy-1H-inden-1-one
5-Methoxy-1-indanone
5-Methoxyhydrindone
5-Methoxyindanone
NSC 82964
5-Methoxy-2,3-dihydro-1H-inden-1-one
2,3-Dihydro-5-methoxyinden-1-one
Identifiers:
SMILES:
COc1ccc2c(c1)CCC2=O
InChI:
InChI=1S/C10H10O2/c1-12-8-3-4-9-7(6-8)2-5-10(9)11/h3-4,6H,2,5H2,1H3
Key Properties
Boiling Point
145-150 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
110 °C
CAS Common Chemistry
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 | 162.19 g/mol | CAS Common Chemistry |
| 162.18799999999996 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Boiling Point | 145-150 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC=C(OC)C=C2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-12-8-3-4-9-7(6-8)2-5-10(9)11/h3-4,6H,2,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOPRWBRNMPANKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 5-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 |
| Molar Refractivity | 45.64550000000002 | RDKit |
