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Molecule
Falcarinol
CAS: 21852-80-2 · C17H24O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21852-80-2
- Molecular Formula
- C17H24O
- Molecular Mass
- 244.38 g/mol
Identifiers
CAS Registry Number
21852-80-2
SMILES
C=C[C@@H](O)C#CC#CC/C=CCCCCCCC
InChI Key
UGJAEDFOKNAMQD-QXPKXGMISA-N
InChI
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1
Names and Synonyms
- Falcarinol Synonym
- 1,9-Heptadecadiene-4,6-diyn-3-ol, (3R,9Z)- Synonym
- 1,9-Heptadecadiene-4,6-diyn-3-ol, (Z)-(-)- Synonym
- 1,9-Heptadecadiene-4,6-diyn-3-ol, [R-(Z)]- Synonym
- Panaxynol Synonym
- (3R,9Z)-1,9-Heptadecadiene-4,6-diyn-3-ol Synonym
- Falcarinol Synonym
- Carotatoxin Synonym
- (-)-Panaxynol Synonym
- (R)-(-)-Falcarinol Synonym
- (-)-Falcarinol Synonym
- (cis)-(-)-3-Hydroxy-1,9-heptadecadien-4,6-diyne Synonym
- (Z)-Falcarinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.38 g/mol | CAS Common Chemistry |
| 244.37799999999993 g/mol | RDKit | |
| 244.378 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Falcarinol | CAS Common Chemistry |
| Canonical SMILES | OC(C#CC#CCC=CCCCCCCC)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UGJAEDFOKNAMQD-QXPKXGMISA-N | CAS Common Chemistry |
| Name | (-)-Falcarinol | CAS Common Chemistry |
| Falcarinol | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.8469000000000033 | RDKit |
| 3.8469 | RDKit | |
| Molar Refractivity | 78.88880000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 244.182715388 g/mol | RDKit |
| Boiling Point | 115 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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
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MW = 244.38 g/mol. Edit any field — others recompute live.
