prop-2-en-1-yl N-(5-hydroxypentyl)carbamate

• ChemBase ID: 156168
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C=CCOC(=O)NCCCCCO
• Canonical SMILES: OCCCCCNC(=O)OCC=C
• InChI: InChI=1S/C9H17NO3/c1-2-8-13-9(12)10-6-4-3-5-7-11/h2,11H,1,3-8H2,(H,10,12)
• InChIKey: DACCNNJQBLQJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(5-hydroxypentyl)carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-(5-hydroxypentyl)carbamate
• Synonyms: Allyl N-(5-hydroxypentyl)carbamate; 5-(Allyloxycarbonylamino)-1-pentanol; N-(5-羟基戊基)氨基甲酸烯丙酯; 5-(烯丙氧羰基氨基)-1-戊醇

Database IDs

• CAS Number: 221895-82-5
• MDL Number: MFCD01862883
• Beilstein Number: 8258027
• PubChem SID: 24845902; 162250306
• PubChem CID: 4437989

CALCULATED PROPERTIES

• Acid pKa: 15.907121
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.87571776
• LogD (pH = 7.4): 0.87571776
• Log P: 0.87571776
• Molar Refractivity: 50.5522 cm^3
• Polarizability: 19.610159 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 109 °C; 228.2 °F
• Density: 1.052 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.473

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC)
• Linear Formula: CH2=CHCH2OCONH(CH2)5OH