butan-1-amine

• ChemBase ID: 3316
• Molecular Formular: C4H11N
• Molecular Mass: 73.13684
• Monoisotopic Mass: 73.08914936
• SMILES: CCCCN
• Canonical SMILES: CCCCN
• InChI: InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
• InChIKey: HQABUPZFAYXKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-1-amine
• IUPAC Traditional name: butylamine
• Synonyms: 1-butanamine; 1-aminobutane; n-butylamine; Butylamine; Butylamine; butan-1-amine; Monobutylamime; N-Butylamine; 1-Butylamine; 1-氨基丁烷; 正丁胺; 丁胺; 1-丁胺

Database IDs

• CAS Number: 109-73-9
• EC Number: 203-699-2
• MDL Number: MFCD00011690
• Beilstein Number: 605269
• Merck Index: 141543
• PubChem SID: 24901477; 160966757; 46508030; 24870717
• PubChem CID: 8007
• CHEBI ID: 43799
• CHEMBL: 13968
• Chemspider ID: 7716
• DrugBank ID: DB03659
• FEMA ID: 3130
• Gmelin ID: 1784
• MeSH Name: n-butylamine
• Unique Ingredient Identifier: N2QV60B4WR
• Wikipedia Title: N-Butylamine
• Council of Europe Number: 524
• Flavis Number: 11.003

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3255544
• LogD (pH = 7.4): -1.9059609
• Log P: 0.69844013
• Molar Refractivity: 23.7924 cm^3
• Polarizability: 9.648022 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.85
• LOG S: 0.04
• Solubility (Water): 8.07e+01 g/l

PROPERTIES

Physical Property

• Solubility: 1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; Miscible in water
• Apperance: Colorless liquid
• Melting Point: -49 °C(lit.); -49.15°C (224K); -50°C
• Boiling Point: 76.85 - 78.85°C (350 - 352 K); 76-78°C; 78 °C(lit.)
• Flash Point: -14°C(6°F); 19.4 °F; -7 °C
• Auto Ignition Point: 312 °C; 594 °F
• Density: 0.738; 0.74 g/mL at 25 °C(lit.); 740 mg mL^-1
• Refractive Index: 1.401; 1.4010; n20/D 1.401; n20/D 1.401(lit.)
• Vapor Pressure: 68 mmHg ( 20 °C); 9.1 kPa (at 20 °C)
• Vapor Density: 2.5 (vs air)
• Partition Coefficient: 1.056
• Hydrophobicity(logP): 0.97 [HANSCH,C ET AL. (1995)]
• Henry Constant: 570 μmol Pa^-1 kg^-1
• Viscosity: 500 μPa s (at 20 °C)
• Odor: fishy, ammoniacal
• Heat Capacity: 188 J K^-1 mol^-1
• Std enthalpy of combustion: -3.0196–-3.0174 MJ mol^-1
• Std enthalpy of formation: -128.9–-126.5 kJ mol^-1
• Organoleptic: meaty; fishy

Safety Information

• Storage Warning: Air Sensitive
• RTECS: EO2975000; EO29750002
• European Hazard Symbols: Corrosive (C); Flammable (F); X
• UN Number: 1125; UN1125
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22-35; R11 R20/21/22, R35
• Safety Statements: 3-16-26-29-36/37/39-45; S3, S16, S26, S29 S36/37/39 S45
• TSCA Listed: 是
• EU Index: 612-005-00-0
• GHS Pictograms: GHS corrosion; GHS exclamation mark; GHS flame; GHS02; GHS05; GHS07
• GHS Signal Word: DANGER; Danger
• LD50: 366 mg kg^-1 (oral, rat); 626 mg kg^-1 (dermal, rabbit)
• Explode Limits: 1.7–9.8%; 9.8 %
• GHS Hazard statements: 225, 302, 312, 314, 332; H225-H302-H312-H314-H332; H225-H314-H302-H312-H332
• GHS Precautionary statements: 210, 280, 305+351+338, 310; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 1125 3/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.0% (GC); ≥99.5% (GC); 99%; 99.5%
• Grade: Halal; Kosher; NI; puriss.; purum
• Impurities: ≤0.2% water
• Linear Formula: CH3(CH2)3NH2

DETAILS

DrugBank - DB03659

• Drug Groups: experimental
• Description: Butylamine is an organic compound, specifically, an amine. This colourless liquid is one of the four isomeric amines of butane, the others being sec-butylamine, tert-butylamine and isobutylamine. At standard temperature and pressure, n-butylamine is a liquid having the fishy, ammonia-like odor common to amines. The liquid acquires a yellow colour upon storage in air. It is soluble in all organic solvents. [Wikipedia]
• Toxicity: Oral rat LD₅₀ is 366 mg/kg.
• External Links: Wikipedia

Sigma Aldrich - W313009

Packaging
1 kg in glass bottle
4 kg in steel drum
1 sample in glass bottle
8, 20 kg in comp drum

Sigma Aldrich - 471305

Packaging
1, 2, 2.5 L in glass bottle
18 L packaged in closed-head composite drums; 25 mL, 250 mL, 2 L packaged in glass bottles
18 L in comp drum
25, 250 mL in glass bottle