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Molecule
2-Methylbutyl 2-Methylbutanoate
CAS: 2445-78-5 · C10H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2445-78-5
- Molecular Formula
- C10H20O2
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
2445-78-5
SMILES
CCC(C)COC(=O)C(C)CC
InChI Key
PVYFCGRBIREQLL-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3
Names and Synonyms
- 2-Methylbutyl 2-Methylbutanoate Synonym
- Butanoic acid, 2-methyl-, 2-methylbutyl ester Synonym
- Butyric acid, 2-methyl-, 2-methylbutyl ester Synonym
- 2-Methylbutyl 2-methylbutyrate Synonym
- 2-Methylbutyl 2-methylbutanoate Synonym
- 2-Methylbutanoic acid 2-methylbutyl ester Synonym
- 2-Methyl-1-butyl 2-methylbutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999997 g/mol | RDKit | |
| 172.268 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 |
| 2.6218 | RDKit | |
| Molar Refractivity | 49.86900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 172.14632988 g/mol | RDKit |
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
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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 = 172.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O2.
