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4,7-Methano-1H-Inden-6-Ol, 3A,4,5,6,7,7A-Hexahydro-, 6-Propanoate
CAS: 17511-60-3 | C13H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17511-60-3
Molecular Formula:
C13H18O2
Molecular Mass:
206.29 g/mol
Names and Synonyms:
4,7-Methano-1H-Inden-6-Ol, 3A,4,5,6,7,7A-Hexahydro-, 6-Propanoate
4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, 6-propanoate
4,7-Methanoinden-6-ol, 3a,4,5,6,7,7a-hexahydro-, propionate
4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, propanoate
Cyclaprop
Florocyclene
Greenyl propionate
3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-6-yl propionate
Herbyl propionate
Identifiers:
SMILES:
CCC(=O)OC1CC2CC1C1CC=CC21
InChI:
InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3
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 | 206.29 g/mol | CAS Common Chemistry |
| 206.285 g/mol | RDKit | |
| 206.130679816 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2CC1C3CC=CC23)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLBJUGKATXCWET-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, 6-propanoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.540300000000001 | RDKit |
| Molar Refractivity | 57.122000000000035 | RDKit |
