octane-1,8-diamine

• ChemBase ID: 3935
• Molecular Formular: C8H20N2
• Molecular Mass: 144.2578
• Monoisotopic Mass: 144.16264865
• SMILES: NCCCCCCCCN
• Canonical SMILES: NCCCCCCCCN
• InChI: InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2
• InChIKey: PWGJDPKCLMLPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octane-1,8-diamine
• IUPAC Traditional name: octamethylenediamine
• Synonyms: 1,8-Diaminooctane solution; Additive Screening Solution 35/Fluka kit no 78374; 1,8-Diaminooctane 1 M solution; 1,8-Diaminooctane; Octamethylenediamine; 1,8-Diaminooctane; 1,8-Diaminooctane; 1,8-Octanediamine; 1,8-Octylenediamine; 1,8-Octamethylenediamine; Octamethylenediamine; 1,8-辛二胺; 辛二胺; 1,8-二氨基辛烷

Database IDs

• CAS Number: 373-44-4
• EC Number: 206-764-3
• MDL Number: MFCD00008248
• Beilstein Number: 1735426
• PubChem SID: 46508806; 160967370; 24893667; 24850065; 24860014
• PubChem CID: 24250

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.114822
• LogD (pH = 7.4): -4.275269
• Log P: 0.9331544
• Molar Refractivity: 45.7826 cm^3
• Polarizability: 18.552586 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.29
• LOG S: -1.77
• Solubility (Water): 2.43e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 50-52 °C; 50-52 °C(lit.); 50-52°C; 50-54°C
• Boiling Point: 225-226 °C(lit.); 225-226°C; 225-226°C
• Flash Point: 106 °C; 106°C(223°F); 222.8 °F
• Density: 0.98 g/mL at 20 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Air Sensitive & Hygroscopic
• RTECS: RG8841500
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 2735; 3259; UN3259
• German water hazard class: 2; 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34-43; 34; R:36
• Safety Statements: 24-26-36/37/39-45; 26-36/37/39-45; S:26
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H302-H317
• GHS Precautionary statements: P280-P262-P305+P351+P338-P309-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3; UN 3259 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (NT); 98%
• Grade: purum
• Linear Formula: NH2(CH2)8NH2

DETAILS

MP Biomedicals - 02157591

Crystalline

DrugBank - DB04333

Drug information: experimental

Sigma Aldrich - D22401

Packaging
25, 100 g in glass bottle