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Xylitol
CAS: 87-99-0 | C5H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-99-0
Molecular Formula:
C5H12O5
Molecular Mass:
152.15 g/mol
Names and Synonyms:
Xylitol
Xylitol
Xylite (sugar)
Xylite
Klinit
Xyliton
Kylit
Wood sugar alcohol
Xylisorb
Xylitol C
Xylitol CM 90
Xylit
NSC 25283
Xylitab 100
Xylitab DC
Xylisorb 300
Xylisorb 700
Xylitab 300
C-Xylidex CR 16055
Xylit XC
Fluorette
DL-Xylitol
meso-Xylitol
Eutrit
xylo-Pentitol
Xylitol P
X 0018
Xylite P
Xivia CM 90
Identifiers:
SMILES:
OCC(O)C(O)C(O)CO
InChI:
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2
Key Properties
Boiling Point
216 °C
CAS Common Chemistry
Melting Point
93.5 °C
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 | 152.15 g/mol | CAS Common Chemistry |
| 152.146 g/mol | RDKit | |
| 152.068473484 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xylitol | CAS Common Chemistry |
| Boiling Point | 216 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(O)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HEBKCHPVOIAQTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93.5 °C | CAS Common Chemistry |
| Name | Xylitol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 101.15 Ų | RDKit |
| LogP | -2.9463000000000004 | RDKit |
| Molar Refractivity | 32.191999999999986 | RDKit |
