triheptylamine

• ChemBase ID: 74457
• Molecular Formular: C21H45N
• Molecular Mass: 311.5887
• Monoisotopic Mass: 311.35520045
• SMILES: N(CCCCCCC)(CCCCCCC)CCCCCCC
• Canonical SMILES: CCCCCCCN(CCCCCCC)CCCCCCC
• InChI: InChI=1S/C21H45N/c1-4-7-10-13-16-19-22(20-17-14-11-8-5-2)21-18-15-12-9-6-3/h4-21H2,1-3H3
• InChIKey: CLZGJKHEVKJLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triheptylamine
• IUPAC Traditional name: triheptylamine
• Synonyms: Tri-n-heptylamine; Triheptylamine; 三庚胺

Database IDs

• CAS Number: 2411-36-1
• EC Number: 219-316-7
• MDL Number: MFCD00041936
• Beilstein Number: 1765773
• PubChem SID: 24889579; 162039376
• PubChem CID: 75483

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.668084
• LogD (pH = 7.4): 5.003239
• Log P: 8.162985
• Molar Refractivity: 103.0179 cm^3
• Polarizability: 41.047688 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 153°C
• Density: 0.806 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.446

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%
• Linear Formula: [CH3(CH2)6]3N

DETAILS

Sigma Aldrich - 91896

Packaging
25 mL in glass bottle