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Molecule
L-Valine, 1,1-Dimethylethyl Ester
CAS: 13211-31-9 · C9H19NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13211-31-9
- Molecular Formula
- C9H19NO2
- Molecular Mass
- 173.26 g/mol
Identifiers
CAS Registry Number
13211-31-9
SMILES
CC(C)[C@H](N)C(=O)OC(C)(C)C
InChI Key
RJBVJBGFJIHJSZ-ZETCQYMHSA-N
InChI
InChI=1S/C9H19NO2/c1-6(2)7(10)8(11)12-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m0/s1
Names and Synonyms
- L-Valine, 1,1-Dimethylethyl Ester Systematic Name
- L-Valine, 1,1-dimethylethyl ester Synonym
- Valine, tert-butyl ester, L- Synonym
- L-Valine tert-butyl ester Synonym
- Valine tert-butyl ester Synonym
- (S)-Valine tert-butyl ester Synonym
- tert-Butyl L-valinate Synonym
- (S)-tert-Butyl 2-amino-3-methylbutanoate Synonym
- (S)-2-Amino-3-methylbutanoic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.26 g/mol | CAS Common Chemistry |
| 173.25599999999997 g/mol | RDKit | |
| 173.256 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C(N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO2/c1-6(2)7(10)8(11)12-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJBVJBGFJIHJSZ-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | L-Valine, 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| 52.32 Ų | RDKit | |
| LogP | 1.3114 | RDKit |
| Molar Refractivity | 48.65840000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 173.141578848 g/mol | RDKit |
| Boiling Point | 77-78 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 173.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H19NO2.
