ethyl N-(5-hydroxypentyl)carbamate

• ChemBase ID: 51204
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: C(=O)(NCCCCCO)OCC
• Canonical SMILES: OCCCCCNC(=O)OCC
• InChI: InChI=1S/C8H17NO3/c1-2-12-8(11)9-6-4-3-5-7-10/h10H,2-7H2,1H3,(H,9,11)
• InChIKey: WHZCHGMXZGTIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(5-hydroxypentyl)carbamate
• IUPAC Traditional name: ethyl N-(5-hydroxypentyl)carbamate
• Synonyms: Ethyl 5-hydroxypentylcarbamate

Database IDs

• CAS Number: 210056-91-0
• MDL Number: MFCD16090037
• PubChem SID: 162055967
• PubChem CID: 19261644

CALCULATED PROPERTIES

• Acid pKa: 15.979735
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5012759
• LogD (pH = 7.4): 0.5012759
• Log P: 0.5012759
• Molar Refractivity: 46.1381 cm^3
• Polarizability: 18.026667 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%