5-methylhexan-2-amine

• ChemBase ID: 110446
• Molecular Formular: C7H17N
• Molecular Mass: 115.21658
• Monoisotopic Mass: 115.13609955
• SMILES: CC(C)CCC(C)N
• Canonical SMILES: CC(CCC(N)C)C
• InChI: InChI=1S/C7H17N/c1-6(2)4-5-7(3)8/h6-7H,4-5,8H2,1-3H3
• InChIKey: IZCBXLKODYZSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhexan-2-amine
• IUPAC Traditional name: 2-hexanamine, 5-methyl-
• Synonyms: 5-Methylhexan-2-amine; (±)-2-Amino-5-methylhexane; NSC 73708; dl-2-Amino-5-methylhexane; 2-Amino-5-methylhexane; 3,5-DIMETHYL CUMENE; 1,4-Dimethylpentylamine; 5-Methyl-2-hexylamine; 2-Amino-5-methylhexane; 1,4-二甲基戊胺; N,N-二甲基戊胺; 2-氨基-5-甲基己烷

Database IDs

• CAS Number: 28292-43-5
• EC Number: 248-941-8
• MDL Number: MFCD00014813
• Beilstein Number: 1731716
• PubChem SID: 24846189; 162095878
• PubChem CID: 34204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1810541
• LogD (pH = 7.4): -0.88460916
• Log P: 1.8466029
• Molar Refractivity: 37.3608 cm^3
• Polarizability: 15.189125 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-129 °C(lit.); 128-129°C
• Flash Point: 28 °C; 28°C(82°F); 82.4 °F
• Density: 0.760; 0.760 g/mL at 20 °C(lit.)
• Refractive Index: 1.4170; n20/D 1.416

Safety Information

• RTECS: SC0875000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2734; UN2733
• German water hazard class: 3
• Hazard Class: 3; 8
• Packing Group: 2; III
• Risk Statements: 10-20/21/22-34; 10-34
• Safety Statements: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H301-H311-H332-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; 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 2734 8/PG 2

Product Information

• Purity: ≥99.0% (GC); 95+%; 98%
• Linear Formula: (CH3)2CHCH2CH2CH(CH3)NH2

DETAILS

MP Biomedicals - 05215049

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - A616220

2-Amino-5-methylhexane is an aliphatic amine used in the preparation of pyridines and other cyclic nitrogen based compounds for use ranging from antiparasitics to calcium channel inhibitors.

REFERENCES

• Nowicki, M. et al.: Bioorg. Med. Chem., 16, 5050 (2008): Giordanetto, F. et al.: Bioorg. Med. Chem. Lett., 21, 5557 (2011)