tert-butyl N-(1-hydroxyhexan-2-yl)carbamate

• ChemBase ID: 140975
• Molecular Formular: C11H23NO3
• Molecular Mass: 217.30522
• Monoisotopic Mass: 217.1677936
• SMILES: CCCCC(CO)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCCC(NC(=O)OC(C)(C)C)CO
• InChI: InChI=1S/C11H23NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h9,13H,5-8H2,1-4H3,(H,12,14)
• InChIKey: KCKPPJXOWKJHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-hydroxyhexan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-hydroxyhexan-2-yl)carbamate
• Synonyms: (1-(Hydroxymethyl)pentyl)carbamic acid 1,1-dimethylethyl ester; N-Boc-DL-2-amino-1-hexanol; (1-(羟甲基)戊基)氨基甲酸叔丁酯; N-Boc-DL-2-氨基-1-己醇

Database IDs

• CAS Number: 137258-12-9
• MDL Number: MFCD08276788
• PubChem SID: 24884313; 162235211
• PubChem CID: 13969855

CALCULATED PROPERTIES

• Log P: 2.0047712
• Molar Refractivity: 59.2289 cm^3
• Polarizability: 23.525078 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.572145
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0047712
• LogD (pH = 7.4): 2.0047712

PROPERTIES

Physical Property

• Boiling Point: 135 °C/0.3 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.178 g/mL at 25 °C
• Refractive Index: n20/D 1.450

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C11H23NO3

DETAILS

Sigma Aldrich - 657794

Packaging
1, 10 g in glass bottle