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Betulin
CAS: 473-98-3 | C30H50O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
473-98-3
Molecular Formula:
C30H50O2
Molecular Mass:
442.73 g/mol
Names and Synonyms:
Betulin
Lup-20(29)-ene-3,28-diol, (3β)-
Lup-20(29)-ene-3β,28-diol
Lup-20(30)-ene-3β,28-diol
3aH-Cyclopenta[a]chrysene, lup-20(29)-ene-3,28-diol deriv.
(3β)-Lup-20(29)-ene-3,28-diol
Betuline
Betulin
Betulinol
Trochol
Betulol
3β,28-Dihydroxylup-20(29)-ene
NSC 4644
Betulinic alcohol
(+)-Betulin
3,28-Dihydroxy-lupeol
Identifiers:
SMILES:
C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI:
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
Key Properties
Boiling Point
157.8 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
250 °C
CAS Common Chemistry
Density
0.98 g/cm³
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 | 442.73 g/mol | CAS Common Chemistry |
| 442.7280000000003 g/mol | RDKit | |
| 442.38108084 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9777 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Betulin | CAS Common Chemistry |
| Boiling Point | 157.8 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FVWJYYTZTCVBKE-ROUWMTJPSA-N | CAS Common Chemistry |
| Melting Point | 250 °C | CAS Common Chemistry |
| Name | Betulin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.997200000000009 | RDKit |
| Molar Refractivity | 132.06160000000003 | RDKit |
