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Molecule
(-)-Ambroxide
CAS: 6790-58-5 · C16H28O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6790-58-5
- Molecular Formula
- C16H28O
- Molecular Mass
- 236.40 g/mol
Identifiers
CAS Registry Number
6790-58-5
SMILES
CC1(C)CCC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12
InChI Key
YPZUZOLGGMJZJO-LQKXBSAESA-N
InChI
InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1
Names and Synonyms
- (-)-Ambroxide Synonym
- (-)-Ambrox Synonym
- Naphtho[2,1-b]furan, dodecahydro-3a,6,6,9a-tetramethyl-, (3aR,5aS,9aS,9bR)- Synonym
- Naphtho[2,1-b]furan, dodecahydro-3a,6,6,9a-tetramethyl-, [3aR-(3aα,5aβ,9aα,9bβ)]- Synonym
- (3aR,5aS,9aS,9bR)-Dodecahydro-3a,6,6,9a-tetramethylnaphtho[2,1-b]furan Synonym
- Ambroxide Synonym
- Ambrox Synonym
- (-)-Ambrox Synonym
- (-)-Norlabdane oxide Synonym
- Amberlyn Super PM 577 Synonym
- Amberlyn Super Synonym
- Ambroxane Synonym
- (-)-Ambroxan Synonym
- Ambrafuran Synonym
- (3aR,5aS,9aS,9bR)-3a,6,6,9a-Tetramethyldodecahydronaphtho[2,1-b]furan Synonym
- (3aR,5aS,9aS,9bR)-3a,6,6,9a-Tetramethyldodecahydronaphtho[2,1-b]furan Synonym
- Ambrofix Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.40 g/mol | CAS Common Chemistry |
| 236.39899999999994 g/mol | RDKit | |
| 236.399 g/mol | RDKit | |
| Canonical SMILES | O1CCC2C1(C)CCC3C(C)(C)CCCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YPZUZOLGGMJZJO-LQKXBSAESA-N | CAS Common Chemistry |
| Melting Point | 74-76 °C | CAS Common Chemistry |
| Name | (-)-Ambrox | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.408000000000004 | RDKit |
| 4.408 | RDKit | |
| Molar Refractivity | 70.92700000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 236.214015516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 236.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H28O.
