heptan-1-amine

• ChemBase ID: 104828
• Molecular Formular: C7H17N
• Molecular Mass: 115.21658
• Monoisotopic Mass: 115.13609955
• SMILES: CCCCCCCN
• Canonical SMILES: CCCCCCCN
• InChI: InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3
• InChIKey: WJYIASZWHGOTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptan-1-amine
• IUPAC Traditional name: heptylamine
• Synonyms: Heptylamine; 1-Heptylamine; 1-Aminoheptane; n-HEPTYLAMINE; 庚胺; 1-氨基庚烷; 1-庚胺

Database IDs

• CAS Number: 111-68-2
• EC Number: 203-895-8
• MDL Number: MFCD00008244
• Beilstein Number: 1731688
• PubChem SID: 162092229; 24873921; 24847743; 24873918
• PubChem CID: 8127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9918421
• LogD (pH = 7.4): -0.57206553
• Log P: 2.0321462
• Molar Refractivity: 37.5954 cm^3
• Polarizability: 15.189125 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -23°C
• Boiling Point: 154-156 °C(lit.); 154-156°C
• Flash Point: 111.2 °F; 35°C(95°F); 44 °C
• Density: 0.775; 0.777 g/mL at 25 °C(lit.); 0.78 g/ml
• Refractive Index: 1.4245; n20/D 1.424; n20/D 1.424(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Air Sensitive
• RTECS: MK0600000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2734; UN2734
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34
• Safety Statements: 20-23-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318-H226
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2734 8/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥99.5% (GC); 98+%; 99%
• Grade: puriss.; purum
• Impurities: ≤0.2% water
• Linear Formula: CH3(CH2)6NH2

DETAILS

MP Biomedicals - 02157333

1 ml = approx. 0.78 g

Sigma Aldrich - 126802

Packaging
25, 100 g in glass bottle