pentan-1-amine

• ChemBase ID: 1810
• Molecular Formular: C5H13N
• Molecular Mass: 87.16342
• Monoisotopic Mass: 87.10479942
• SMILES: CCCCCN
• Canonical SMILES: CCCCCN
• InChI: InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
• InChIKey: DPBLXKKOBLCELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentan-1-amine
• IUPAC Systematic name: Pentan-1-amine
• IUPAC Traditional name: amylamine
• Synonyms: 1-Pentylamine; pentan-1-amine; Amylamines, mixture of isomers; Pentylamine; 1-Aminopentane; Amylamine; n-AMYLAMINE; 1-Aminopentane; n-Amylamine; Pentylamine; n-Amylamine; Pentylamine; Amylamine; 1-戊胺; 戊胺，异构体混合物; 1-氨基戊烷; n-戊胺; 戊胺; 戊胺

Database IDs

• CAS Number: 110-58-7
• EC Number: 203-780-2
• MDL Number: MFCD00008236
• Beilstein Number: 505953
• Merck Index: 14598
• PubChem SID: 24887117; 24850059; 24901991; 160965266; 46504924; 24870894
• PubChem CID: 8060
• Chemspider ID: 7769
• DrugBank ID: DB02045
• FEMA ID: 4242
• MeSH Name: n-amylamine
• Wikipedia Title: Pentylamine
• Flavis Number: 11.021

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8809795
• LogD (pH = 7.4): -1.461206
• Log P: 1.1430088
• Molar Refractivity: 28.3934 cm^3
• Polarizability: 11.495053 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.39
• LOG S: -0.69
• Solubility (Water): 1.80e+01 g/l

PROPERTIES

Physical Property

• Solubility: 1000 mg/mL at 20 oC [RIDDICK,JA et al. (1986)]; Miscible in water
• Apperance: Colourless liquid
• Melting Point: -50 °C(lit.); -55 °C(lit.); -55°C; -55.15°C (218K); -55°C
• Boiling Point: 103-105°C; 104 °C(lit.); 104°C; 93.85 - 109.85°C (367 - 383 K)
• Flash Point: 1 °C; -1°C(30°F); 33.8 °F; 42.8 °F; 6 °C
• Density: 0.751; 0.752 g mL^-1; 0.752 g/mL at 25 °C(lit.); 0.77 g/ml
• Refractive Index: 1.411; 1.4110; n20/D 1.411(lit.); n20/D 1.412
• Vapor Density: 3.01 (vs air)
• Hydrophobicity(logP): 1.49 [HANSCH,C ET AL. (1995)]
• Henry Constant: 410 μmol Pa^-1 kg^-1
• Heat Capacity: 218 J K^-1 mol^-1 (at -75 °C)

Safety Information

• Storage Warning: Air Sensitive; Flammable/Corrosive
• RTECS: SC0300000
• European Hazard Symbols: Corrosive (C); Flammable (F); Toxic (T); X
• UN Number: 1106; UN1106
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22-34; R:10-25; R11, R20/21/22, R34
• Safety Statements: 16-26-33-36/37/39-45; 16-26-36/37/39-45; S:16-28-29-36/37/39-45; S16, S26, S33, S36/37/39, S45
• TSCA Listed: 是
• GHS Pictograms: GHS corrosion; GHS flame; GHS skull and crossbones; GHS02; GHS05; GHS06
• GHS Signal Word: DANGER; Danger
• LD50: 1.12 g kg^-1 (dermal, rabbit); 470 mg kg^-1 (oral, rat)
• Explode Limits: 2.2–22%; 22 %
• GHS Hazard statements: 225, 302, 312, 314, 331; H225-H302 + H312-H314-H331; H225-H302-H312-H314-H331; H225-H331-H302-H312-H314-H318
• GHS Precautionary statements: 210, 261, 280, 305+351+338, 310; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 1106 3/PG 2

Product Information

• Purity: ≥98%; ≥99.0%; ≥99.5% (GC); 98%; 99%
• Grade: puriss.
• Impurities: ≤0.2% water
• Linear Formula: C5H11NH2; CH3(CH2)4NH2

DETAILS

MP Biomedicals - 05207090

MP Biomedicals Rare Chemical collection

DrugBank - DB02045

Drug information: experimental

Sigma Aldrich - 171409

Caution
May darken in storage.
Packaging
25, 50, 250 mL in glass bottle

Sigma Aldrich - W424201

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle

Sigma Aldrich - 473316

Packaging
100, 500 mL in glass bottle