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Methyl 2-Methylpentanoate
CAS: 2177-77-7 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2177-77-7
Molecular Formula:
C7H14O2
Molecular Mass:
130.19 g/mol
Names and Synonyms:
Methyl 2-Methylpentanoate
Pentanoic acid, 2-methyl-, methyl ester
Valeric acid, 2-methyl-, methyl ester
2-Methylpentanoic acid methyl ester
Methyl 2-methylpentanoate
Methyl 2-methylvalerate
α-Methylpentanoic acid methyl ester
Identifiers:
SMILES:
CCCC(C)C(=O)OC
InChI:
InChI=1S/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3
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 | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999998 g/mol | RDKit | |
| 130.099379688 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTULNMNIVVMLIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-methylpentanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5956000000000001 | RDKit |
| Molar Refractivity | 36.087999999999994 | RDKit |
