prop-2-en-1-yl N-(4-hydroxybutyl)carbamate

• ChemBase ID: 156162
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C=CCOC(=O)NCCCCO
• Canonical SMILES: OCCCCNC(=O)OCC=C
• InChI: InChI=1S/C8H15NO3/c1-2-7-12-8(11)9-5-3-4-6-10/h2,10H,1,3-7H2,(H,9,11)
• InChIKey: CIJDDYINLOZWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(4-hydroxybutyl)carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-(4-hydroxybutyl)carbamate
• Synonyms: Allyl N-(4-hydroxybutyl)carbamate; 4-(Allyloxycarbonylamino)-1-butanol; N-(4-羟基丁基)氨基甲酸烯丙酯; 4-(烯丙氧羰基氨基)-1-丁醇

Database IDs

• CAS Number: 339994-87-5
• MDL Number: MFCD01862881
• PubChem SID: 24845900; 162250300
• PubChem CID: 4644416

CALCULATED PROPERTIES

• Acid pKa: 15.59413
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4311491
• LogD (pH = 7.4): 0.4311491
• Log P: 0.4311491
• Molar Refractivity: 45.9512 cm^3
• Polarizability: 17.778452 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-33 °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)4OH