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Benzyl Benzoate
CAS: 120-51-4 | C14H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-51-4
Molecular Formula:
C14H12O2
Molecular Mass:
212.25 g/mol
Names and Synonyms:
Benzyl Benzoate
Benzoic acid, phenylmethyl ester
Benzoic acid, benzyl ester
Ascabin
Ascabiol
Benylate
Benzyl benzenecarboxylate
Benzyl benzoate
Benzylets
Benzyl phenylformate
Colebenz
Novoscabin
Peruscabin
Venzonate
Vanzoate
Scobenol
Scabagen
Scabanca
Scabide
Scabiozon
Phenylmethyl benzoate
Nicca Sunsolt LM 7EX
Pelemol B66
NSC 8081
Scabcare BB
Benzyloxy phenyl ketone
Identifiers:
SMILES:
O=C(OCc1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
Key Properties
Boiling Point
323-324 °C
CAS Common Chemistry
Melting Point
21 °C
CAS Common Chemistry
Density
1.12 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.248 g/mol | RDKit | |
| 212.083729624 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.118 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 323-324 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SESFRYSPDFLNCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21 °C | CAS Common Chemistry |
| Name | Benzyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.0436000000000014 | RDKit |
| Molar Refractivity | 62.00350000000004 | RDKit |
