Back to Search
2-Methylbutyl 2-Methylbutanoate
CAS: 2445-78-5 | C10H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2445-78-5
Molecular Formula:
C10H20O2
Molecular Mass:
172.27 g/mol
Names and Synonyms:
2-Methylbutyl 2-Methylbutanoate
Butanoic acid, 2-methyl-, 2-methylbutyl ester
Butyric acid, 2-methyl-, 2-methylbutyl ester
2-Methylbutyl 2-methylbutyrate
2-Methylbutyl 2-methylbutanoate
2-Methylbutanoic acid 2-methylbutyl ester
2-Methyl-1-butyl 2-methylbutanoate
Identifiers:
SMILES:
CCC(C)COC(=O)C(C)CC
InChI:
InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
Key Properties
Boiling Point
184-187 °C
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 | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999997 g/mol | RDKit | |
| 172.14632988 g/mol | RDKit | |
| Boiling Point | 184-187 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)CC)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVYFCGRBIREQLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylbutyl 2-methylbutanoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.6218000000000012 | RDKit |
| Molar Refractivity | 49.86900000000003 | RDKit |
