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6-[(Tert-Butoxycarbonyl)Amino]Hexanoic Acid
CAS: 6404-29-1 | C11H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6404-29-1
Molecular Formula:
C11H21NO4
Molecular Mass:
231.29 g/mol
Names and Synonyms:
6-[(Tert-Butoxycarbonyl)Amino]Hexanoic Acid
Hexanoic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-
Hexanoic acid, 6-(carboxyamino)-, N-tert-butyl ester
Hexanoic acid, 6-(carboxyamino)-, 6-tert-butyl ester
6-[[(1,1-Dimethylethoxy)carbonyl]amino]hexanoic acid
N-(tert-Butyloxycarbonyl)-ε-aminocaproic acid
N-(tert-Butoxycarbonyl)-6-aminohexanoic acid
N-(tert-Butoxycarbonyl)-ε-aminohexanoic acid
tert-Butoxycarbonyl-ε-aminocaproic acid
N-(tert-Butoxycarbonyl)-ε-aminocaproic acid
N-(tert-Butoxycarbonyl)-6-aminocaproic acid
BOC-ε-aminocaproic acid
6-[N-(tert-Butoxycarbonyl)amino]caproic acid
N-Boc-aminohexanoic acid
6-(tert-Butoxycarbonylamino)caproic acid
Boc-6-aminohexanoic acid
6-[(tert-Butoxycarbonyl)amino]hexanoic acid
1-tert-Butoxycarbonylamino-6-hexanoic acid
N-BOC-6-aminocaproic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=NCCCCCC(=O)O
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)
Key Properties
Melting Point
36 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.29 g/mol | CAS Common Chemistry |
| 231.29199999999992 g/mol | RDKit | |
| 231.147058152 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 |
| Molar Refractivity | 61.872600000000034 | RDKit |
