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Molecule
N-Methyl-N-Pentyl-Β-Alanine Methyl Ester
CAS: 744266-99-7 · C10H21NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 744266-99-7
- Molecular Formula
- C10H21NO2
- Molecular Mass
- 187.28 g/mol
Identifiers
CAS Registry Number
744266-99-7
SMILES
CCCCCN(C)CCC(=O)OC
InChI Key
ZWKFEVVFVAGPDE-UHFFFAOYSA-N
InChI
InChI=1S/C10H21NO2/c1-4-5-6-8-11(2)9-7-10(12)13-3/h4-9H2,1-3H3
Names and Synonyms
- N-Methyl-N-Pentyl-Β-Alanine Methyl Ester Common Name
- β-Alanine, N-methyl-N-pentyl-, methyl ester Synonym
- N-Methyl-N-pentyl-β-alanine methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.28 g/mol | CAS Common Chemistry |
| 187.283 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCN(C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H21NO2/c1-4-5-6-8-11(2)9-7-10(12)13-3/h4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWKFEVVFVAGPDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methyl-N-pentyl-β-alanine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
| 29.54 Ų | RDKit | |
| 29.31 Ų | chempirical lib | |
| LogP | 1.6715 | RDKit |
| Molar Refractivity | 53.655000000000044 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 187.157228912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 187.28 g/mol. Edit any field — others recompute live.
