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Galaxolide
CAS: 1222-05-5 | C18H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1222-05-5
Molecular Formula:
C18H26O
Molecular Mass:
258.41 g/mol
Names and Synonyms:
Galaxolide
Galaxolide
Galaxolide 50
Pearlide
Abbalide
HHCB
Galaxolide 50BB
Galaxolide 50IPM
Galaxolide White
1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyrane
1,3,4,6,7,8-Hexahydro-4,6,6,8,8,8-hexamethylcyclopenta-2-benzopyran
4,6,6,7,8,8-Hexamethyl-1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene
Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl-
1,3,4,6,7,8-Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta[g]-2-benzopyran
Identifiers:
SMILES:
CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
InChI:
InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3
Key Properties
Boiling Point
129 °C @ Press: 0.8 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 |
| 258.405 g/mol | RDKit | |
| 258.198365452 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Galaxolide | CAS Common Chemistry |
| Boiling Point | 129 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O1CC=2C=C3C(=CC2C(C)C1)C(C)(C)C(C)C3(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONKNPOPIGWHAQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Galaxolide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.525200000000004 | RDKit |
| Molar Refractivity | 79.72900000000006 | RDKit |
