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Molecule
Benzyl Formate
CAS: 104-57-4 · C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-57-4
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
104-57-4
SMILES
O=COCc1ccccc1
InChI Key
UYWQUFXKFGHYNT-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Names and Synonyms
- Benzyl Formate Common Name
- Formic acid, phenylmethyl ester Synonym
- Formic acid, benzyl ester Synonym
- Benzyl formate Synonym
- Benzyl methanoate Synonym
- Benzyl alcohol, formate Synonym
- NSC 8049 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| Boiling Point | 203 °C | CAS Common Chemistry |
| Canonical SMILES | O=COCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UYWQUFXKFGHYNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl formate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3596 | RDKit |
| Molar Refractivity | 37.295000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 136.052429496 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 = 136.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
