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Molecule
Isobutyl Formate
CAS: 542-55-2 · C5H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 542-55-2
- Molecular Formula
- C5H10O2
- Molecular Mass
- 102.13 g/mol
Identifiers
CAS Registry Number
542-55-2
SMILES
CC(C)COC=O
InChI Key
AVMSWPWPYJVYKY-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3
Names and Synonyms
- Isobutyl Formate Synonym
- Formic acid, 2-methylpropyl ester Synonym
- Formic acid, isobutyl ester Synonym
- Tetryl formate Synonym
- 2-Methylpropyl formate Synonym
- Isobutyl formate Synonym
- NSC 6968 Synonym
- Iso-butyl methanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.13 g/mol | CAS Common Chemistry |
| 102.13299999999998 g/mol | RDKit | |
| 102.133 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.90660 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isobutyl_formate | CAS Common Chemistry |
| Boiling Point | 98.2 °C | CAS Common Chemistry |
| Canonical SMILES | O=COCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AVMSWPWPYJVYKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -95.8 °C | CAS Common Chemistry |
| Name | Isobutyl formate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.8154 | RDKit |
| Molar Refractivity | 26.853999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 102.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 102.13 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2.
