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Molecule
Bacdanol
CAS: 28219-61-6 · C14H24O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28219-61-6
- Molecular Formula
- C14H24O
- Molecular Mass
- 208.34 g/mol
Identifiers
CAS Registry Number
28219-61-6
SMILES
CCC(=CCC1CC=C(C)C1(C)C)CO
InChI Key
KHQDWCKZXLWDNM-UHFFFAOYSA-N
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
Names and Synonyms
- Bacdanol Common Name
- 2-Buten-1-ol, 2-ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- Synonym
- 2-Ethyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol Synonym
- Bacdanol Synonym
- Sanjinol Synonym
- Bangalol Synonym
- 2-Ethyl-4-(2′,2′,3-trimethylcyclopent-3′-enyl)but-2-enol Synonym
- Radjanol Synonym
- Levosandol Synonym
- Finanol Synonym
- Sandranol Synonym
- Radjanol super Synonym
- Sandalwood 208 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.34 g/mol | CAS Common Chemistry |
| 208.34499999999997 g/mol | RDKit | |
| 208.345 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 |
| 3.6976 | RDKit | |
| Molar Refractivity | 65.72180000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 208.182715388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 208.34 g/mol. Edit any field — others recompute live.
