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Molecule
Heptanoic Acid, 3-Oxo-, Methyl Ester
CAS: 39815-78-6 · C8H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39815-78-6
- Molecular Formula
- C8H14O3
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
39815-78-6
SMILES
CCCCC(=O)CC(=O)OC
InChI Key
CZTKGERSDUGZPQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-3-4-5-7(9)6-8(10)11-2/h3-6H2,1-2H3
Names and Synonyms
- Heptanoic Acid, 3-Oxo-, Methyl Ester Synonym
- Heptanoic acid, 3-oxo-, methyl ester Synonym
- Methyl 3-oxoheptanoate Synonym
- Methyl pentanoylacetate Synonym
- 3-Oxoheptanoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.197 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC(=O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-3-4-5-7(9)6-8(10)11-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CZTKGERSDUGZPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Heptanoic acid, 3-oxo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.3088 | RDKit |
| Molar Refractivity | 41.165000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 158.094294308 g/mol | RDKit |
| Boiling Point | 54-55 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 158.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O3.
