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Butyl Benzoate
CAS: 136-60-7 | C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
136-60-7
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
Butyl Benzoate
Benzoic acid, butyl ester
Butyl benzoate
n-Butyl benzoate
Chemcryl C 101N
IP Carrier N 20
Benzoic acid n-butyl ester
NSC 8474
Identifiers:
SMILES:
CCCCOC(=O)c1ccccc1
InChI:
InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
Key Properties
Boiling Point
250 °C
CAS Common Chemistry
Melting Point
-22 °C
CAS Common Chemistry
Density
1.00 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 | 1.00 g/cm³ | CAS Common Chemistry |
| 1.00 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 250 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSIFPSYPOVKYCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22 °C | CAS Common Chemistry |
| Name | Butyl benzoate | 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 | 2.6435000000000013 | RDKit |
| Molar Refractivity | 51.632500000000036 | RDKit |
