benzyl N-(6-hydroxyhexyl)carbamate

• ChemBase ID: 152254
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: c1ccc(cc1)COC(=O)NCCCCCCO
• Canonical SMILES: OCCCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H21NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9,16H,1-2,6-7,10-12H2,(H,15,17)
• InChIKey: JMOQYRXPJQMWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(6-hydroxyhexyl)carbamate
• IUPAC Traditional name: benzyl N-(6-hydroxyhexyl)carbamate
• Synonyms: Benzyl N-(6-hydroxyhexyl)carbamate; 6-(Z-Amino)-1-hexanol; N-(6-羟基己基)氨基甲酸苄酯; 6-(Z-氨基)-1-己醇

Database IDs

• CAS Number: 17996-12-2
• MDL Number: MFCD00859036
• Beilstein Number: 2121987
• PubChem SID: 24890214; 162246399
• PubChem CID: 4184071

CALCULATED PROPERTIES

• Acid pKa: 15.845219
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3135097
• LogD (pH = 7.4): 2.3135097
• Log P: 2.3135097
• Molar Refractivity: 70.6031 cm^3
• Polarizability: 27.576485 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

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%
• Linear Formula: C6H5CH2O2CNH(CH2)5OH

DETAILS

Sigma Aldrich - 95895

Packaging
1 g in poly tube