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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
Names and Synonyms:
Bakuchiol
Phenol, 4-[(1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadien-1-yl]-
Phenol, 4-(3-ethenyl-3,7-dimethyl-1,6-octadienyl)-, [S-(E)]-
Bakuchiol
Phenol, 4-[(1E,3S)-3-ethenyl-3,7-dimethyl-1,6-octadienyl]-
4-[(1E,3S)-3-Ethenyl-3,7-dimethyl-1,6-octadien-1-yl]phenol
Drupanol
(+)-Bakuchiol
(S)-(+)-Bakuchiol
UP 256
(S)-Bakuchiol
Bakutrol
Sytenol A
Identifiers:
SMILES:
C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C
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
Key Properties
Boiling Point
145-147 °C @ Press: 0.7 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 | 256.39 g/mol | CAS Common Chemistry |
| 256.38899999999995 g/mol | RDKit | |
| 256.182715388 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bakuchiol | CAS Common Chemistry |
| Boiling Point | 145-147 °C @ Press: 0.7 Torr | 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 |
| 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 |
| Molar Refractivity | 84.10980000000005 | RDKit |
