Back to Search
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
Names and Synonyms:
Tonalide
Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)-
2′-Acetonaphthone, 5′,6′,7′,8′-tetrahydro-3′,5′,5′,6′,8′,8′-hexamethyl-
1-(5,6,7,8-Tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)ethanone
Tonalid
Tonalide
AHMT
Musk tonalid
AHTN
AHMT (perfume)
7-Acetyl-1,1,3,4,4,6-hexamethyltetralin
Extralide
Tentarome
Fixolide
6-Acetyl-1,1,2,4,4,7-hexamethyltetralin
Tetralide
NSC 19550
7-Acetyl-1,1,3,4,4,6-hexamethyltetraline
6-Acetyl-1,1,2,4,4,7-hexamethyltetraline
Acetylhexamethyltetrahydronaphthalene
7-Acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetra-hydronaphthalene
1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
1-(3,5,5,6,8,8-Hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone
1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethanone
Identifiers:
SMILES:
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C
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
Key Properties
Boiling Point
124 °C @ Press: 1 Torr
CAS Common Chemistry
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 | 258.41 g/mol | CAS Common Chemistry |
| 258.4049999999999 g/mol | RDKit | |
| 258.198365452 g/mol | RDKit | |
| Boiling Point | 124 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 81.01650000000005 | RDKit |
