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Molecule
Bakuchiol
CAS: 10309-37-2 · C18H24O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10309-37-2
- Molecular Formula
- C18H24O
- Molecular Mass
- 256.39 g/mol
Identifiers
CAS Registry Number
10309-37-2
SMILES
C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C
InChI Key
LFYJSSARVMHQJB-QIXNEVBVSA-N
InChI
InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1
Names and Synonyms
- Bakuchiol Synonym
- Phenol, 4-[(1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadien-1-yl]- Synonym
- Phenol, 4-(3-ethenyl-3,7-dimethyl-1,6-octadienyl)-, [S-(E)]- Synonym
- Bakuchiol Synonym
- Phenol, 4-[(1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadienyl]- Synonym
- 4-[(1E,3S)-3-Ethenyl-3,7-dimethyl-1,6-octadien-1-yl]phenol Synonym
- Drupanol Synonym
- (+)-Bakuchiol Synonym
- (S)-(+)-Bakuchiol Synonym
- UP 256 Synonym
- (S)-Bakuchiol Synonym
- Bakutrol Synonym
- Sytenol A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.39 g/mol | CAS Common Chemistry |
| 256.38899999999995 g/mol | RDKit | |
| 256.389 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bakuchiol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C=CC(C=C)(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LFYJSSARVMHQJB-QIXNEVBVSA-N | CAS Common Chemistry |
| Name | (+)-Bakuchiol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 5.344100000000004 | RDKit |
| 5.3441 | RDKit | |
| Molar Refractivity | 84.10980000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 256.182715388 g/mol | RDKit |
| Boiling Point | 145-147 °C @ 0.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 256.39 g/mol. Edit any field — others recompute live.
