(2H9)butyl(2H2)amine

• ChemBase ID: 135475
• Molecular Formular: C4H11N
• Molecular Mass: 73.13684
• Monoisotopic Mass: 73.08914936
• SMILES: CCCCN
• Canonical SMILES: CCCCN
• InChI: InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
• InChIKey: HQABUPZFAYXKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₉)butyl(^2H₂)amine
• IUPAC Traditional name: (^2H₉)butyl(^2H₂)amine
• Synonyms: n-Butylamine-d11 deuteriochloride; 正丁胺-d11 氯化氘

Database IDs

• CAS Number: 347841-81-0
• MDL Number: MFCD01074129
• PubChem SID: 162229749
• PubChem CID: 71309278

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3255544
• LogD (pH = 7.4): -1.9059609
• Log P: 0.69844013
• Molar Refractivity: 23.7924 cm^3
• Polarizability: 9.648022 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-216 °C
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 121.43 by atom % calculation
• Linear Formula: CD3CD2CD2CD2ND2 DCl

DETAILS

Sigma Aldrich - 665576

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.