Back to Search
Molecule
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
Identifiers
CAS Registry Number
6963-44-6
SMILES
CC(=O)OCCCCCOC(C)=O
InChI Key
PIJBVCVBCQOWMM-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-8(10)12-6-4-3-5-7-13-9(2)11/h3-7H2,1-2H3
Names and Synonyms
- 1,5-Diacetoxypentane Systematic Name
- 1,5-Pentanediol, 1,5-diacetate Synonym
- 1,5-Pentanediol, diacetate Synonym
- 1,5-Pentylene glycol diacetate Synonym
- 1,5-Pentanediyl diacetate Synonym
- Pentamethylene diacetate Synonym
- NSC 53781 Synonym
- 1,5-Diacetoxypentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.223 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.020 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 188.104858992 g/mol | RDKit |
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
Convert
Quick conversion
MW = 188.22 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O4.
Dipropylmalonic Acid
CAS 1636-27-7
Dimethyl Pimelate
CAS 1732-08-7
Propanedioic acid, 2,2-diethyl-, 1,3-dimethyl ester
CAS 27132-23-6
2-Propenoic acid, 3,3-diethoxy-, ethyl ester
CAS 32002-24-7
Propanedioic acid, 1-(1,1-dimethylethyl) 3-ethyl ester
CAS 32864-38-3
Heptanedioic acid, 1-ethyl ester
CAS 33018-91-6
