Back to Search
Sucrose Octaacetate
CAS: 126-14-7 | C28H38O19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126-14-7
Molecular Formula:
C28H38O19
Molecular Mass:
678.59 g/mol
Names and Synonyms:
Sucrose Octaacetate
α-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-β-D-fructofuranosyl, 2,3,4,6-tetraacetate
Sucrose, octaacetate
α-D-Glucopyranoside, 1,3,4,6-tetra-O-acetyl-β-D-fructofuranosyl, tetraacetate
Octaacetyl sucrose
2,3,4,6,1′,3′,4′,6′-Octa-O-acetylsucrose
Octa-O-acetylsucrose
Saccharose octaacetate
NSC 1695
Monopet SOA
Identifiers:
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:
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
Key Properties
Boiling Point
0.180-5 °C @ Press: 1 x 10-4 Torr
CAS Common Chemistry
Melting Point
86.5 °C
CAS Common Chemistry
Density
1.34 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 | 678.59 g/mol | CAS Common Chemistry |
| 678.5930000000003 g/mol | RDKit | |
| 678.2007289960001 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 |
| Sucrose octaacetate | 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 |
| LogP | -0.8291999999999908 | RDKit |
| Molar Refractivity | 145.01899999999983 | RDKit |
