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1,6-Hexanediol, 1,6-Diacetate
CAS: 6222-17-9 | C10H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6222-17-9
Molecular Formula:
C10H18O4
Molecular Mass:
202.25 g/mol
Names and Synonyms:
1,6-Hexanediol, 1,6-Diacetate
1,6-Hexanediol, 1,6-diacetate
1,6-Hexanediol, diacetate
Hexylene glycol diacetate
1,6-Diacetoxyhexane
1,6-Dihydroxyhexane diacetate
NSC 67922
1,6-Hexylene glycol diacetate
1,6-HDDA
CELTOL 1,6-HDDA
Identifiers:
SMILES:
CC(=O)OCCCCCCOC(C)=O
InChI:
InChI=1S/C10H18O4/c1-9(11)13-7-5-3-4-6-8-14-10(2)12/h3-8H2,1-2H3
Key Properties
Boiling Point
103.5-106.0 °C @ Press: 3 Torr
CAS Common Chemistry
Density
1.01 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 | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 g/mol | RDKit | |
| 202.120509056 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0135 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 103.5-106.0 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O4/c1-9(11)13-7-5-3-4-6-8-14-10(2)12/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMFWEWMHABZQNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,6-Hexanediol, 1,6-diacetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 1.673 | RDKit |
| Molar Refractivity | 51.73400000000004 | RDKit |
