3-(tert-butoxy)propan-1-amine hydrochloride

• ChemBase ID: 140881
• Molecular Formular: C7H18ClNO
• Molecular Mass: 167.67692
• Monoisotopic Mass: 167.10769188
• SMILES: CC(C)(C)OCCCN.Cl
• Canonical SMILES: NCCCOC(C)(C)C.Cl
• InChI: InChI=1S/C7H17NO.ClH/c1-7(2,3)9-6-4-5-8;/h4-6,8H2,1-3H3;1H
• InChIKey: PWSZRKJMCDQAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(tert-butoxy)propan-1-amine hydrochloride
• Synonyms: 3-Aminopropyl tert-butyl ether hydrochloride; 3-(tert-Butoxy)propylamine hydrochloride; 3-氨基丙基叔丁基醚 盐酸盐; 3-(叔丁氧基)丙胺 盐酸盐

Database IDs

• CAS Number: 864658-14-0
• MDL Number: MFCD04973192
• PubChem SID: 162235119
• PubChem CID: 53399017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5809746
• LogD (pH = 7.4): -2.1189008
• Log P: 0.44148502
• Molar Refractivity: 39.6333 cm^3
• Polarizability: 15.844791 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.5% (GC); 96.5-103.5% (with AgNO3, T); 97%
• Linear Formula: (H3C)3COCH2CH2CH2NH2 · HCl

DETAILS

Sigma Aldrich - 691216

Packaging
1 g in glass bottle