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Molecule
Benzylacetone
CAS: 2550-26-7 · C10H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2550-26-7
- Molecular Formula
- C10H12O
- Molecular Mass
- 148.20 g/mol
Identifiers
CAS Registry Number
2550-26-7
SMILES
CC(=O)CCc1ccccc1
InChI Key
AKGGYBADQZYZPD-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
Names and Synonyms
- Benzylacetone Synonym
- 2-Butanone, 4-phenyl- Synonym
- 4-Phenyl-2-butanone Synonym
- Benzylacetone Synonym
- 1-Phenyl-3-butanone Synonym
- Methyl phenethyl ketone Synonym
- Methyl 2-phenylethyl ketone Synonym
- Phenethyl methyl ketone Synonym
- 2-Phenylethyl methyl ketone Synonym
- NSC 44829 Synonym
- NSC 813 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999998 g/mol | RDKit | |
| 148.205 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9877 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzylacetone | CAS Common Chemistry |
| Boiling Point | 233.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AKGGYBADQZYZPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -13 °C | CAS Common Chemistry |
| Name | 4-Phenyl-2-butanone | CAS Common Chemistry |
| Benzylacetone | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.2081999999999997 | RDKit |
| 2.2082 | RDKit | |
| 2.24 | chempirical lib | |
| Molar Refractivity | 45.44400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 148.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 148.20 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O.
