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Molecule
Taraxasteryl Acetate
CAS: 6426-43-3 · C32H52O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6426-43-3
- Molecular Formula
- C32H52O2
- Molecular Mass
- 468.77 g/mol
Identifiers
CAS Registry Number
6426-43-3
SMILES
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C
InChI Key
SFEUTIOWNUGQMZ-ZHLOSDGBSA-N
InChI
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1
Names and Synonyms
- Taraxasteryl Acetate Common Name
- Urs-20(30)-en-3-ol, 3-acetate, (3β,18α,19α)- Synonym
- Urs-20(30)-en-3-ol, acetate, (3β,18α,19α)- Synonym
- Taraxasterol acetate Synonym
- Pyrethrol, acetate Synonym
- Taraxasteryl acetate Synonym
- Saussurol acetate Synonym
- Isolactucerol acetate Synonym
- NSC 401400 Synonym
- 3β-Acetoxy-20-methylenetaraxastane Synonym
- 20-Methylenetaraxastan-3β-yl acetate Synonym
- 20-Methylenetaraxastan-3β-ol acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.77 g/mol | CAS Common Chemistry |
| 468.7660000000003 g/mol | RDKit | |
| 468.766 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)CCC5(C)CCC43C)C)C1(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SFEUTIOWNUGQMZ-ZHLOSDGBSA-N | CAS Common Chemistry |
| Melting Point | 251-252 °C | CAS Common Chemistry |
| Name | Taraxasteryl acetate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 8.595600000000006 | RDKit |
| 8.5956 | RDKit | |
| Molar Refractivity | 140.19699999999995 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9062 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 468.396730904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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.
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MW = 468.77 g/mol. Edit any field — others recompute live.
