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Molecule
5-Benzoylvaleric Acid
CAS: 4144-62-1 · C12H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4144-62-1
- Molecular Formula
- C12H14O3
- Molecular Mass
- 206.24 g/mol
Identifiers
CAS Registry Number
4144-62-1
SMILES
O=C(O)CCCCC(=O)c1ccccc1
InChI Key
AIEMSTCGCMIJTI-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)
Names and Synonyms
- 5-Benzoylvaleric Acid Systematic Name
- Benzenehexanoic acid, ε-oxo- Synonym
- Valeric acid, 5-benzoyl- Synonym
- ε-Oxobenzenehexanoic acid Synonym
- 5-Benzoylvaleric acid Synonym
- δ-Benzoylvaleric acid Synonym
- 6-Oxo-6-phenylhexanoic acid Synonym
- 5-Benzoylpentanoic acid Synonym
- NSC 11351 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.24 g/mol | CAS Common Chemistry |
| 206.24100000000004 g/mol | RDKit | |
| 206.241 g/mol | RDKit | |
| Boiling Point | 78 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=AIEMSTCGCMIJTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | 5-Benzoylvaleric acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.5143000000000004 | RDKit |
| 2.5143 | RDKit | |
| Molar Refractivity | 56.876300000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 206.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 206.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O3.
