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Isosorbide
CAS: 652-67-5 | C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
652-67-5
Molecular Formula:
C6H10O4
Molecular Mass:
146.14 g/mol
Names and Synonyms:
Isosorbide
D-Glucitol, 1,4:3,6-dianhydro-
Glucitol, 1,4:3,6-dianhydro-, D-
Sorbitol, 1,4:3,6-dianhydro-
1,4:3,6-Dianhydro-D-glucitol
Furo[3,2-b]furan, D-glucitol deriv.
AT 101
Hydronol
Isosorbide
1,4:3,6-Dianhydro-D-sorbitol
(+)-D-Isosorbide
1,4:3,6-Dianhydrosorbitol
Isobide
Devicoran
NSC 40725
Ismotic
Polysorb P
Polysorb PS
Addolink 0312
Polysorb B
Polysorb PB
Isosorbitol
Polysorb
Polysorb PBA
Novosorb P
Novasorb
Identifiers:
SMILES:
O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChI:
InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
Key Properties
Boiling Point
160-165 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
61-64 °C
CAS Common Chemistry
Density
1.38 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 | 146.14 g/mol | CAS Common Chemistry |
| 146.142 g/mol | RDKit | |
| 146.0579088 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3777 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isosorbide | CAS Common Chemistry |
| Boiling Point | 160-165 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1COC2C(O)COC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KLDXJTOLSGUMSJ-JGWLITMVSA-N | CAS Common Chemistry |
| Melting Point | 61-64 °C | CAS Common Chemistry |
| Name | Isosorbide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | -1.4942000000000004 | RDKit |
| Molar Refractivity | 31.493599999999986 | RDKit |
