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1,5-Diacetoxypentane
CAS: 6963-44-6 | C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6963-44-6
Molecular Formula:
C9H16O4
Molecular Mass:
188.22 g/mol
Names and Synonyms:
1,5-Diacetoxypentane
1,5-Pentanediol, 1,5-diacetate
1,5-Pentanediol, diacetate
1,5-Pentylene glycol diacetate
1,5-Pentanediyl diacetate
Pentamethylene diacetate
NSC 53781
1,5-Diacetoxypentane
Identifiers:
SMILES:
CC(=O)OCCCCCOC(C)=O
InChI:
InChI=1S/C9H16O4/c1-8(10)12-6-4-3-5-7-13-9(2)11/h3-7H2,1-2H3
Key Properties
Boiling Point
244 °C
CAS Common Chemistry
Density
1.02 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 | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.104858992 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.020 g/cm3 @ Temp: 26 °C | CAS Common Chemistry | |
| Boiling Point | 244 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-8(10)12-6-4-3-5-7-13-9(2)11/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PIJBVCVBCQOWMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Diacetoxypentane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 1.2829 | RDKit |
| Molar Refractivity | 47.117000000000026 | RDKit |
