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Molecule
Cholesteryl Butyrate
CAS: 521-13-1 · C31H52O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 521-13-1
- Molecular Formula
- C31H52O2
- Molecular Mass
- 456.76 g/mol
Identifiers
CAS Registry Number
521-13-1
SMILES
CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChI Key
CKDZWMVGDHGMFR-GTPODGLVSA-N
InChI
InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
Names and Synonyms
- Cholesteryl Butyrate Common Name
- Cholest-5-en-3-ol (3β)-, 3-butanoate Synonym
- Cholesterol, butyrate Synonym
- Cholest-5-en-3-ol (3β)-, butanoate Synonym
- Butyric acid, cholesteryl ester Synonym
- Cholesteryl butyrate Synonym
- Cholesterol butanoate Synonym
- Cholesterol n-butyrate Synonym
- Cholesteryl n-butyrate Synonym
- Cholesteryl butanoate Synonym
- Cholesterol 3-butyrate Synonym
- 3β-(Butyryloxy)cholest-5-ene Synonym
- Cholest-5-en-3β-ol butyrate Synonym
- 5-Cholesten-3β-ol butyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.76 g/mol | CAS Common Chemistry |
| 456.75500000000034 g/mol | RDKit | |
| 456.755 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CKDZWMVGDHGMFR-GTPODGLVSA-N | CAS Common Chemistry |
| Melting Point | 102 °C | CAS Common Chemistry |
| Name | Cholesteryl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 8.739700000000004 | RDKit |
| 8.7397 | RDKit | |
| Molar Refractivity | 137.834 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9032 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 456.396730904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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 = 456.76 g/mol. Edit any field — others recompute live.
