Back to Search
Molecule
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
Identifiers
CAS Registry Number
5413-60-5
SMILES
CC(=O)OC1CC2CC1C1CC=CC21
InChI Key
RGVQNSFGUOIKFF-UHFFFAOYSA-N
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
Names and Synonyms
- 4,7-Methano-3A,4,5,6,7,7A-Hexahydroinden-6-Yl Acetate Systematic Name
- 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, 6-acetate Synonym
- 4,7-Methanoinden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate Synonym
- 4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate Synonym
- Verdyl acetate Synonym
- 4,7-Methano-3a,4,5,6,7,7a-hexahydroinden-6-yl acetate Synonym
- Herbaflorat Synonym
- NSC 6598 Synonym
- Greenyl acetate Synonym
- 8-Acetoxytricyclo[5.2.1.02,6]dec-3-ene Synonym
- Jasmacyclene Synonym
- 3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-6-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.258 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 192.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
