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Molecule
Sucrose Octaacetate
CAS: 126-14-7 · C28H38O19
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 126-14-7
- Molecular Formula
- C28H38O19
- Molecular Mass
- 678.59 g/mol
Identifiers
CAS Registry Number
126-14-7
SMILES
CC(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI Key
ZIJKGAXBCRWEOL-SAXBRCJISA-N
InChI
InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1
Names and Synonyms
- Sucrose Octaacetate Common Name
- α-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-β-D-fructofuranosyl, 2,3,4,6-tetraacetate Synonym
- Sucrose, octaacetate Synonym
- α-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-β-D-fructofuranosyl, tetraacetate Synonym
- Octaacetyl sucrose Synonym
- 2,3,4,6,1′,3′,4′,6′-Octa-O-acetylsucrose Synonym
- Octa-O-acetylsucrose Synonym
- Saccharose octaacetate Synonym
- NSC 1695 Synonym
- Monopet SOA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 678.59 g/mol | CAS Common Chemistry |
| 678.5930000000003 g/mol | RDKit | |
| 678.593 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.335 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sucrose_octaacetate | CAS Common Chemistry |
| Boiling Point | 0.180-5 °C @ Press: 1 x 10-4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1OC(OC2(OC(COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZIJKGAXBCRWEOL-SAXBRCJISA-N | CAS Common Chemistry |
| Melting Point | 86.5 °C | CAS Common Chemistry |
| Name | Octaacetyl sucrose | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 238.08999999999995 Ų | RDKit |
| 238.09 Ų | RDKit | |
| LogP | -0.8291999999999908 | RDKit |
| -0.8292 | RDKit | |
| Molar Refractivity | 145.01899999999983 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 678.2007289960001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 678.59 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C28H38O19.
