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Molecule
Β-Aminobenzenebutanoic Acid
CAS: 15099-85-1 · C10H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15099-85-1
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
15099-85-1
SMILES
NC(CC(=O)O)Cc1ccccc1
InChI Key
OFVBLKINTLPEGH-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
Names and Synonyms
- Β-Aminobenzenebutanoic Acid Common Name
- Benzenebutanoic acid, β-amino- Synonym
- β-Aminobenzenebutanoic acid Synonym
- 3-Benzyl-β-alanine Synonym
- NSC 127002 Synonym
- NSC 127018 Synonym
- 3-Amino-4-phenylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.219 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OFVBLKINTLPEGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226 °C @ Solvent: Water, Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | β-Aminobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.0310999999999995 | RDKit |
| 1.0311 | RDKit | |
| Molar Refractivity | 50.37420000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 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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MW = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
