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Molecule
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
Identifiers
CAS Registry Number
6222-17-9
SMILES
CC(=O)OCCCCCCOC(C)=O
InChI Key
ZMFWEWMHABZQNB-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O4/c1-9(11)13-7-5-3-4-6-8-14-10(2)12/h3-8H2,1-2H3
Names and Synonyms
- 1,6-Hexanediol, 1,6-Diacetate Synonym
- 1,6-Hexanediol, 1,6-diacetate Synonym
- 1,6-Hexanediol, diacetate Synonym
- Hexylene glycol diacetate Synonym
- 1,6-Diacetoxyhexane Synonym
- 1,6-Dihydroxyhexane diacetate Synonym
- NSC 67922 Synonym
- 1,6-Hexylene glycol diacetate Synonym
- 1,6-HDDA Synonym
- CELTOL 1,6-HDDA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0135 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 202.120509056 g/mol | RDKit |
| Boiling Point | 103.5-106.0 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 202.25 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O4.
