3-[4-(3-aminopropoxy)butoxy]propan-1-amine

• ChemBase ID: 151951
• Molecular Formular: C10H24N2O2
• Molecular Mass: 204.30976
• Monoisotopic Mass: 204.18377802
• SMILES: C(CCOCCCN)COCCCN
• Canonical SMILES: NCCCOCCCCOCCCN
• InChI: InChI=1S/C10H24N2O2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-12H2
• InChIKey: YOOSAIJKYCBPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-aminopropoxy)butoxy]propan-1-amine
• IUPAC Traditional name: 4,9-dioxa-1,12-dodecanediamine
• Synonyms: 1,4-Bis(3-aminopropoxy)butane; 1,4-Bis(3-aminopropoxy)butane; 4,9-Dioxadodecanediamine; 4,9-Dioxa-1,12-dodecanediamine; 1,12-Diamino-4,9-dioxadodecane; 4,9-二噁-1,12十二烷二胺; 1,4-二(3-氨基丙氧基)丁烷; 4,9-二噁-1,12-十二烷二胺; 1,4-双(3-氨基丙氧基)丁烷; 4,9-二氧杂十二烷二胺; 4,9-二噁-1,12十二烷二胺

Database IDs

• CAS Number: 7300-34-7
• EC Number: 230-745-9
• MDL Number: MFCD00009802
• Beilstein Number: 1750788
• PubChem SID: 24853632; 24848707; 162246097
• PubChem CID: 81729

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.864072
• LogD (pH = 7.4): -5.9399433
• Log P: -0.8191518
• Molar Refractivity: 59.1964 cm^3
• Polarizability: 23.584473 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4-6°C
• Boiling Point: 134-136 °C/4 mmHg(lit.); 298°C
• Flash Point: 109 °C; 159°C(318°F); 228.2 °F
• Density: 0.956; 0.957 g/mL at 20 °C(lit.); 0.962 g/mL at 25 °C(lit.)
• Refractive Index: 1.4615; n20/D 1.4609(lit.); n20/D 1.462

Safety Information

• RTECS: TX1515087
• European Hazard Symbols: Toxic (T)
• UN Number: 2735; UN2922
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 20-24-34; 23-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H314-H330; H311-H332-H314-H318
• GHS Precautionary statements: P260-P280-P284-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 2735 8/PG 2

Product Information

• Purity: ≥95.0% (GC); 99%
• Grade: purum
• Linear Formula: H2N(CH2)3O(CH2)4O(CH2)3NH2
• Empirical Formula (Hill Notation): C10H24N2O2

DETAILS

Sigma Aldrich - 227447

Packaging
25 g in glass bottle