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Molecule
6-[(Tert-Butoxycarbonyl)Amino]Hexanoic Acid
CAS: 6404-29-1 · C11H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6404-29-1
- Molecular Formula
- C11H21NO4
- Molecular Mass
- 231.29 g/mol
Identifiers
CAS Registry Number
6404-29-1
SMILES
CC(C)(C)OC(O)=NCCCCCC(=O)O
InChI Key
RUFDYIJGNPVTAY-UHFFFAOYSA-N
InChI
InChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7-9(13)14/h4-8H2,1-3H3,(H,12,15)(H,13,14)
Names and Synonyms
- 6-[(Tert-Butoxycarbonyl)Amino]Hexanoic Acid Systematic Name
- Hexanoic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]- Synonym
- Hexanoic acid, 6-(carboxyamino)-, N-tert-butyl ester Synonym
- Hexanoic acid, 6-(carboxyamino)-, 6-tert-butyl ester Synonym
- 6-[[(1,1-Dimethylethoxy)carbonyl]amino]hexanoic acid Synonym
- N-(tert-Butyloxycarbonyl)-ε-aminocaproic acid Synonym
- N-(tert-Butoxycarbonyl)-6-aminohexanoic acid Synonym
- N-(tert-Butoxycarbonyl)-ε-aminohexanoic acid Synonym
- tert-Butoxycarbonyl-ε-aminocaproic acid Synonym
- N-(tert-Butoxycarbonyl)-ε-aminocaproic acid Synonym
- N-(tert-Butoxycarbonyl)-6-aminocaproic acid Synonym
- BOC-ε-aminocaproic acid Synonym
- 6-[N-(tert-Butoxycarbonyl)amino]caproic acid Synonym
- N-Boc-aminohexanoic acid Synonym
- 6-(tert-Butoxycarbonylamino)caproic acid Synonym
- Boc-6-aminohexanoic acid Synonym
- 6-[(tert-Butoxycarbonyl)amino]hexanoic acid Synonym
- 1-tert-Butoxycarbonylamino-6-hexanoic acid Synonym
- N-BOC-6-aminocaproic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.29 g/mol | CAS Common Chemistry |
| 231.29199999999992 g/mol | RDKit | |
| 231.292 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7-9(13)14/h4-8H2,1-3H3,(H,12,15)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=RUFDYIJGNPVTAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | 6-[(tert-Butoxycarbonyl)amino]hexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.3605 | RDKit |
| 2.42 | chempirical lib | |
| Molar Refractivity | 61.872600000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 231.147058152 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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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.
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MW = 231.29 g/mol. Edit any field — others recompute live.
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