tert-butyl N-(6-hydroxyhexyl)carbamate

• ChemBase ID: 152197
• Molecular Formular: C11H23NO3
• Molecular Mass: 217.30522
• Monoisotopic Mass: 217.1677936
• SMILES: CC(C)(C)OC(=O)NCCCCCCO
• Canonical SMILES: OCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H23NO3/c1-11(2,3)15-10(14)12-8-6-4-5-7-9-13/h13H,4-9H2,1-3H3,(H,12,14)
• InChIKey: BDLPJHZUTLGFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-hydroxyhexyl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-hydroxyhexyl)carbamate
• Synonyms: tert-Butyl N-(6-hydroxyhexyl)carbamate; 6-(Boc-amino)-1-hexanol; N-(6-Hydroxyhexyl)carbamic Acid 1,1-Dimethylethyl Ester; 6-(tert-Butoxycarbonylamino)hexanol; N-tert-Butoxycarbonyl-6-aminohexanol; N-Boc-6-hydroxyhexylamine; N-(6-羟基己基)氨基甲酸叔丁酯; 6-(Boc-氨基)-1-己醇

Database IDs

• CAS Number: 75937-12-1
• MDL Number: MFCD01862954
• Beilstein Number: 3604498
• PubChem SID: 24849277; 162246342
• PubChem CID: 4146612

CALCULATED PROPERTIES

• Acid pKa: 16.045338
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6429962
• LogD (pH = 7.4): 1.6429962
• Log P: 1.6429962
• Molar Refractivity: 59.7961 cm^3
• Polarizability: 23.525078 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Oil

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC)
• Linear Formula: (CH3)3CO2CNH(CH2)6OH

DETAILS

Sigma Aldrich - 15304

Other Notes
Linker; preparation of the iodide1
Packaging
1, 5 g in poly bottle