Back to Search
Molecule
Tonalide
CAS: 21145-77-7 · C18H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21145-77-7
- Molecular Formula
- C18H26O
- Molecular Mass
- 258.41 g/mol
Identifiers
CAS Registry Number
21145-77-7
SMILES
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C
InChI Key
DNRJTBAOUJJKDY-UHFFFAOYSA-N
InChI
InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
Names and Synonyms
- Tonalide Synonym
- Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)- Synonym
- 2′-Acetonaphthone, 5′,6′,7′,8′-tetrahydro-3′,5′,5′,6′,8′,8′-hexamethyl- Synonym
- 1-(5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)ethanone Synonym
- Tonalid Synonym
- Tonalide Synonym
- AHMT Synonym
- Musk tonalid Synonym
- AHTN Synonym
- AHMT (perfume) Synonym
- 7-Acetyl-1,1,3,4,4,6-hexamethyltetralin Synonym
- Extralide Synonym
- Tentarome Synonym
- Fixolide Synonym
- 6-Acetyl-1,1,2,4,4,7-hexamethyltetralin Synonym
- Tetralide Synonym
- NSC 19550 Synonym
- 7-Acetyl-1,1,3,4,4,6-hexamethyltetraline Synonym
- 6-Acetyl-1,1,2,4,4,7-hexamethyltetraline Synonym
- Acetylhexamethyltetrahydronaphthalene Synonym
- 7-Acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetra-hydronaphthalene Synonym
- 1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one Synonym
- 1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone Synonym
- 1-(3,5,5,6,8,8-Hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone Synonym
- 1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.41 g/mol | CAS Common Chemistry |
| 258.4049999999999 g/mol | RDKit | |
| 258.405 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C2C(=CC1C)C(C)(C)C(C)CC2(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNRJTBAOUJJKDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tonalide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.792620000000005 | RDKit |
| 4.7926 | RDKit | |
| 5.11 | chempirical lib | |
| Molar Refractivity | 81.01650000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 258.198365452 g/mol | RDKit |
| Boiling Point | 124 °C @ 1 Torr | CAS Common Chemistry |
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 = 258.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H26O.
