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Trimethyl Orthovalerate
CAS: 13820-09-2 | C8H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13820-09-2
Molecular Formula:
C8H18O3
Molecular Mass:
162.23 g/mol
Names and Synonyms:
Trimethyl Orthovalerate
Pentane, 1,1,1-trimethoxy-
Orthovaleric acid, trimethyl ester
1,1,1-Trimethoxypentane
Trimethyl orthovalerate
Trimethyl orthopentanoate
Identifiers:
SMILES:
CCCCC(OC)(OC)OC
InChI:
InChI=1S/C8H18O3/c1-5-6-7-8(9-2,10-3)11-4/h5-7H2,1-4H3
Key Properties
Boiling Point
167-170 °C
CAS Common Chemistry
Density
0.94 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 | 162.23 g/mol | CAS Common Chemistry |
| 162.22899999999998 g/mol | RDKit | |
| 162.125594436 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9413 g/cm3 @ Temp: 27 °C | CAS Common Chemistry | |
| Boiling Point | 167-170 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)C(OC)(OC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O3/c1-5-6-7-8(9-2,10-3)11-4/h5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XUXVVQKJULMMKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trimethyl orthovalerate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.7696 | RDKit |
| Molar Refractivity | 43.283000000000015 | RDKit |
