prop-2-en-1-yl N-(6-hydroxyhexyl)carbamate

• ChemBase ID: 158315
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C=CCOC(=O)NCCCCCCO
• Canonical SMILES: OCCCCCCNC(=O)OCC=C
• InChI: InChI=1S/C10H19NO3/c1-2-9-14-10(13)11-7-5-3-4-6-8-12/h2,12H,1,3-9H2,(H,11,13)
• InChIKey: FQFRACFUQCJOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(6-hydroxyhexyl)carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-(6-hydroxyhexyl)carbamate
• Synonyms: Allyl N-(6-hydroxyhexyl)carbamate; 6-(Allyloxycarbonylamino)-1-hexanol; N-(6-羟基己基)氨基甲酸烯丙酯; 6-(烯丙氧羰基氨基)-1-己醇

Database IDs

• CAS Number: 146292-92-4
• MDL Number: MFCD01862882
• PubChem SID: 24845901; 162252451
• PubChem CID: 5142638

CALCULATED PROPERTIES

• Acid pKa: 15.969322
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3202864
• LogD (pH = 7.4): 1.3202864
• Log P: 1.3202864
• Molar Refractivity: 55.1532 cm^3
• Polarizability: 21.444098 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC)
• Linear Formula: CH2=CHCH2OCONH(CH2)6OH

DETAILS

Sigma Aldrich - 06042

Other Notes
Bifunctional spacer; synthesis of protected 6-aminohexyl glycodide; the amino protection is cleaved by Pd(0)1