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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 Weight:
136.14999999999998 g/mol
Names and Synonyms:
Benzyl Formate
NSC 8049
Benzyl alcohol, formate
Benzyl methanoate
Benzyl formate
Formic acid, benzyl ester
Formic acid, phenylmethyl ester
Identifiers:
SMILES:
O=COCc1ccccc1
InChI:
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.15 g/mol | Legacy Database |
| cas-boiling-point | 203 °C None | Legacy Database |
| cas-canonical-smile | O=COCC=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UYWQUFXKFGHYNT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Benzyl formate None | Legacy Database |
| LogP | 1.3596 | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.295000000000016 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.14999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.052429496 g/mol | RDKit |
