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1,1,1-Triethoxypentane
CAS: 919-29-9 | C11H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
919-29-9
Molecular Formula:
C11H24O3
Molecular Mass:
204.31 g/mol
Names and Synonyms:
1,1,1-Triethoxypentane
Pentane, 1,1,1-triethoxy-
Orthovaleric acid, triethyl ester
1,1,1-Triethoxypentane
Triethyl orthovalerate
Triethyl orthopentanoate
Identifiers:
SMILES:
CCCCC(OCC)(OCC)OCC
InChI:
InChI=1S/C11H24O3/c1-5-9-10-11(12-6-2,13-7-3)14-8-4/h5-10H2,1-4H3
Key Properties
Boiling Point
49-50 °C @ Press: 3 Torr
CAS Common Chemistry
Density
0.87 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 | 204.31 g/mol | CAS Common Chemistry |
| 204.30999999999995 g/mol | RDKit | |
| 204.172544628 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.873 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 49-50 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)(OCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H24O3/c1-5-9-10-11(12-6-2,13-7-3)14-8-4/h5-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DIKAUBKIDNXNNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Triethoxypentane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.9399000000000015 | RDKit |
| Molar Refractivity | 57.13400000000005 | RDKit |
