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Methyl Heptanoate
CAS: 106-73-0 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-73-0
Molecular Formula:
C8H16O2
Molecular Mass:
144.21 g/mol
Names and Synonyms:
Methyl Heptanoate
Heptanoic acid, methyl ester
Methyl enanthate
Methyl heptanoate
Methyl heptoate
Methyl n-heptylate
Methyl oenanthylate
Methyl n-heptanoate
Radia 30159
Enanthic methyl ester
Identifiers:
SMILES:
CCCCCCC(=O)OC
InChI:
InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
Key Properties
Boiling Point
174 °C
CAS Common Chemistry
Melting Point
-56 °C
CAS Common Chemistry
Density
0.88 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 | 144.21 g/mol | CAS Common Chemistry |
| 144.214 g/mol | RDKit | |
| 144.115029752 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8788 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNCNNDVCAUWAIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -56 °C | CAS Common Chemistry |
| Name | Methyl heptanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.1298000000000004 | RDKit |
| Molar Refractivity | 40.775000000000006 | RDKit |
