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Methyl Isovalerate
CAS: 556-24-1 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
556-24-1
Molecular Formula:
C6H12O2
Molecular Weight:
116.16 g/mol
Names and Synonyms:
Methyl Isovalerate
3-Methyl-butyric acid methyl ester
3-Methylbutanoic acid methyl ester
Isopentanoic acid methyl ester
Methyl 3-methylbutyrate
Methyl 3-methylbutanoate
Methyl isopentanoate
Methyl iso-valerate
Methyl isovalerate
Isovaleric acid, methyl ester
Butanoic acid, 3-methyl-, methyl ester
Identifiers:
SMILES:
COC(=O)CC(C)C
InChI:
InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 116.16 g/mol | Legacy Database |
density | 0.94 g/cm³ | Legacy Database |
cas-boiling-point | 116.5 °C None | Legacy Database |
cas-canonical-smile | O=C(OC)CC(C)C None | Legacy Database |
cas-density | 0.9436 g/cm3 @ Temp: 15 °C None | Legacy Database |
cas-inchi | InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=OQAGVSWESNCJJT-UHFFFAOYSA-N None | Legacy Database |
cas-name | Methyl isovalerate None | Legacy Database |
LogP | 1.2055 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 116.16 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 116.083729624 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 31.470999999999982 | RDKit |