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Molecule
Butyl Formate
CAS: 592-84-7 · C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 592-84-7
- Molecular Formula
- C5H10O2
- Molecular Mass
- 102.13 g/mol
Identifiers
CAS Registry Number
592-84-7
SMILES
CCCCOC=O
InChI Key
NMJJFJNHVMGPGM-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
Names and Synonyms
- Butyl Formate Synonym
- Formic acid, butyl ester Synonym
- Butyl formate Synonym
- n-Butyl formate Synonym
- Butyl methanoate Synonym
- NSC 6969 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 | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 107 °C | CAS Common Chemistry |
| Canonical SMILES | O=COCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NMJJFJNHVMGPGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -90 °C | CAS Common Chemistry |
| Name | Butyl formate | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.9595 | RDKit |
| Molar Refractivity | 26.923999999999985 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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MW = 102.13 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2.
