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1-Benzyl-2-Pyrrolidinone
CAS: 5291-77-0 | C11H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5291-77-0
Molecular Formula:
C11H13NO
Molecular Mass:
175.23 g/mol
Names and Synonyms:
1-Benzyl-2-Pyrrolidinone
2-Pyrrolidinone, 1-(phenylmethyl)-
2-Pyrrolidinone, 1-benzyl-
1-(Phenylmethyl)-2-pyrrolidinone
1-Benzyl-2-pyrrolidinone
N-Benzylpyrrolidin-2-one
N-Benzylpyrrolidone
1-Benzyl-2-pyrrolidone
N-Benzyl-2-pyrrolidone
1-Benzylazacyclopentan-2-one
1-Benzyl-2-oxopyrrolidine
N-Benzylbutyrolactam
NSC 30184
Identifiers:
SMILES:
O=C1CCCN1Cc1ccccc1
InChI:
InChI=1S/C11H13NO/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
Key Properties
Boiling Point
122.5-123 °C
CAS Common Chemistry
Melting Point
89 °C
CAS Common Chemistry
Density
1.10 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 | 175.23 g/mol | CAS Common Chemistry |
| 175.23100000000002 g/mol | RDKit | |
| 175.099714036 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0983 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 122.5-123 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1N(CC=2C=CC=CC2)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVUQCTGSDJLWCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | 1-Benzyl-2-pyrrolidinone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.8090000000000002 | RDKit |
| Molar Refractivity | 51.09300000000003 | RDKit |
