Back to Search
Benzyl Butyrate
CAS: 103-37-7 | C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-37-7
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
Benzyl Butyrate
Butanoic acid, phenylmethyl ester
Butyric acid, benzyl ester
Benzyl butyrate
Benzyl n-butyrate
Benzyl butanoate
Phenylmethyl butanoate
NSC 8073
Phenylmethyl butyrate
Identifiers:
SMILES:
CCCC(=O)OCc1ccccc1
InChI:
InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
Key Properties
Boiling Point
239 °C
CAS Common Chemistry
Density
1.02 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 | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| 178.099379688 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.016 g/cm3 @ Temp: 17.5 °C | CAS Common Chemistry | |
| Boiling Point | 239 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VONGZNXBKCOUHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5299000000000005 | RDKit |
| Molar Refractivity | 51.146000000000036 | RDKit |
