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Isoamyl Formate
CAS: 110-45-2 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-45-2
Molecular Formula:
C6H12O2
Molecular Mass:
116.16 g/mol
Names and Synonyms:
Isoamyl Formate
1-Butanol, 3-methyl-, 1-formate
Isopentyl alcohol, formate
1-Butanol, 3-methyl-, formate
Isoamyl formate
Isoamyl methanoate
Isopentyl formate
3-Methylbutyl formate
NSC 6530
Identifiers:
SMILES:
CC(C)CCOC=O
InChI:
InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
123.5 °C
CAS Common Chemistry
Melting Point
-93.5 °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 | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| 116.083729624 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8820 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 123.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=COCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XKYICAQFSCFURC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -93.5 °C | CAS Common Chemistry |
| Name | Isoamyl formate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2055 | RDKit |
| Molar Refractivity | 31.470999999999982 | RDKit |
