3-(aminomethyl)heptane

• ChemBase ID: 106990
• Molecular Formular: C8H19N
• Molecular Mass: 129.24316
• Monoisotopic Mass: 129.15174961
• SMILES: CCCCC(CC)CN
• Canonical SMILES: CCCCC(CN)CC
• InChI: InChI=1S/C8H19N/c1-3-5-6-8(4-2)7-9/h8H,3-7,9H2,1-2H3
• InChIKey: LTHNHFOGQMKPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)heptane
• IUPAC Traditional name: 2-ethylhexylamine
• Synonyms: 1-Amino-2-ethylhexane; 2-Ethylhexylamine; 2-ETHYLHEXYLAMINE; 2-Ethyl-1-hexylamine; 2-乙基己基胺; 2-乙基己胺

Database IDs

• CAS Number: 104-75-6
• EC Number: 203-233-8
• MDL Number: MFCD00008148
• Beilstein Number: 1209249
• PubChem SID: 162093146; 24894491
• PubChem CID: 7719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6271767
• LogD (pH = 7.4): -0.21645015
• Log P: 2.397119
• Molar Refractivity: 42.067 cm^3
• Polarizability: 17.036163 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -76 °C(lit.); -76°C
• Boiling Point: 169 °C(lit.); 169°C
• Flash Point: 122 °F; 50 °C; 50°C(122°F)
• Auto Ignition Point: 563 °F
• Density: 0.789; 0.789 g/mL at 25 °C(lit.)
• Refractive Index: 1.4300; n20/D 1.431; n20/D 1.431(lit.)
• Vapor Pressure: 1.2 mmHg ( 20 °C)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: MQ5250000
• European Hazard Symbols: Corrosive (C); Flammable (F); Toxic (T); X; Harmful (Xn)
• UN Number: 2276; UN2276
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-21/22-23-34; 10-21/22-34; R:10-22-27
• Safety Statements: 20-23-26-36/37/39-45-60; 26-36/37/39-45; S:16-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H311 + H331-H314; H301-H311-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338-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 2276 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3(CH2)3CH(C2H5)CH2NH2

DETAILS

MP Biomedicals - 05202156

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E29508

Packaging
1 L in glass bottle
100 mL in glass bottle