butyl carbamate

• ChemBase ID: 144919
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: CCCCOC(=O)N
• Canonical SMILES: CCCCOC(=O)N
• InChI: InChI=1S/C5H11NO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H2,6,7)
• InChIKey: SKKTUOZKZKCGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl carbamate
• IUPAC Traditional name: O-butyl carbamate
• Synonyms: Butyl carbamate; butyl carbamate; 氨基甲酸丁酯

Database IDs

• CAS Number: 592-35-8
• EC Number: 209-751-0
• MDL Number: MFCD00007967
• PubChem SID: 162239131; 24892121
• PubChem CID: 11596

CALCULATED PROPERTIES

• Acid pKa: 15.774982
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9129018
• LogD (pH = 7.4): 0.9129018
• Log P: 0.9129018
• Molar Refractivity: 29.9631 cm^3
• Polarizability: 11.874916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C; 53-55 °C(lit.)
• Flash Point: 109 °C; 228.2 °F
• Hydrophobicity(logP): 0.883

Safety Information

• RTECS: EZ0175000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: H2NCO2(CH2)3CH3

DETAILS

Sigma Aldrich - B90807

Packaging
25 g in poly bottle