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Molecule
Isoamyl Formate
CAS: 110-45-2 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-45-2
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
110-45-2
SMILES
CC(C)CCOC=O
InChI Key
XKYICAQFSCFURC-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
Names and Synonyms
- Isoamyl Formate Synonym
- 1-Butanol, 3-methyl-, 1-formate Synonym
- Isopentyl alcohol, formate Synonym
- 1-Butanol, 3-methyl-, formate Synonym
- Isoamyl formate Synonym
- Isoamyl methanoate Synonym
- Isopentyl formate Synonym
- 3-Methylbutyl formate Synonym
- NSC 6530 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8820 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 116.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 116.16 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
