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4,7-Methano-3A,4,5,6,7,7A-Hexahydroinden-6-Yl Acetate
CAS: 5413-60-5 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5413-60-5
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
4,7-Methano-3A,4,5,6,7,7A-Hexahydroinden-6-Yl Acetate
4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, 6-acetate
4,7-Methanoinden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate
4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate
Verdyl acetate
4,7-Methano-3a,4,5,6,7,7a-hexahydroinden-6-yl acetate
Herbaflorat
NSC 6598
Greenyl acetate
8-Acetoxytricyclo[5.2.1.02,6]dec-3-ene
Jasmacyclene
3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-6-yl acetate
Identifiers:
SMILES:
CC(=O)OC1CC2CC1C1CC=CC21
InChI:
InChI=1S/C12H16O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h2-3,8-12H,4-6H2,1H3
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 | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2CC1C3CC=CC23)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-7(13)14-12-6-8-5-11(12)10-4-2-3-9(8)10/h2-3,8-12H,4-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGVQNSFGUOIKFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,7-Methano-3a,4,5,6,7,7a-hexahydroinden-6-yl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1502 | RDKit |
| Molar Refractivity | 52.50500000000003 | RDKit |
