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Molecule
2-Aminoheptanoic Acid
CAS: 1115-90-8 · C7H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1115-90-8
- Molecular Formula
- C7H15NO2
- Molecular Mass
- 145.20 g/mol
Identifiers
CAS Registry Number
1115-90-8
SMILES
CCCCCC(N)C(=O)O
InChI Key
RDFMDVXONNIGBC-UHFFFAOYSA-N
InChI
InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
Names and Synonyms
- 2-Aminoheptanoic Acid Systematic Name
- Heptanoic acid, 2-amino- Synonym
- Heptanoic acid, 2-amino-, DL- Synonym
- Heptanoic acid, 2-amino-, (±)- Synonym
- 2-Aminoheptanoic acid Synonym
- DL-Homonorleucine Synonym
- α-DL-Aminoheptanoic acid Synonym
- (±)-2-Aminoheptanoic acid Synonym
- Homonorleucine Synonym
- Heptyline Synonym
- NSC 20146 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.20 g/mol | CAS Common Chemistry |
| 145.202 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=RDFMDVXONNIGBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 274 °C (decomp) | CAS Common Chemistry |
| Name | 2-Aminoheptanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.9786000000000001 | RDKit |
| 0.9786 | RDKit | |
| Molar Refractivity | 39.75319999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 145.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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 = 145.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15NO2.
