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Bacdanol
CAS: 28219-61-6 | C14H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28219-61-6
Molecular Formula:
C14H24O
Molecular Mass:
208.34 g/mol
Names and Synonyms:
Bacdanol
2-Buten-1-ol, 2-ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-
2-Ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol
Bacdanol
Sanjinol
Bangalol
2-Ethyl-4-(2′,2′,3-trimethylcyclopent-3′-enyl)but-2-enol
Radjanol
Levosandol
Finanol
Sandranol
Radjanol super
Sandalwood 208
Identifiers:
SMILES:
CCC(=CCC1CC=C(C)C1(C)C)CO
InChI:
InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3
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 | 208.34 g/mol | CAS Common Chemistry |
| 208.34499999999997 g/mol | RDKit | |
| 208.182715388 g/mol | RDKit | |
| Canonical SMILES | OCC(=CCC1CC=C(C)C1(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KHQDWCKZXLWDNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bacdanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.6976000000000027 | RDKit |
| Molar Refractivity | 65.72180000000004 | RDKit |
