pentan-1-ol

• ChemBase ID: 89745
• Molecular Formular: C5H12O
• Molecular Mass: 88.14818
• Monoisotopic Mass: 88.088815
• SMILES: OCCCCC
• Canonical SMILES: CCCCCO
• InChI: InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
• InChIKey: AMQJEAYHLZJPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentan-1-ol
• IUPAC Traditional name: amyl alcohol
• Synonyms: 1-Pentanol, ACS; n-AMYL ALCOHOL; 1-Pentanol; Amyl alcohol; n-Pentyl alcohol; n-Amyl alcohol; 1-Pentanol 98+%; N-AMYL ALCOHOL, ACS GRADE; Pentyl alcohol; 1-PENTANOL; 1-Pentanol; 1-戊醇, ACS; 1-戊醇; C5醇; 戊醇; 正戊醇; 1-戊醇

Database IDs

• CAS Number: 71-41-0
• EC Number: 200-752-1
• MDL Number: MFCD00002977
• Beilstein Number: 1730975
• Merck Index: 147118
• PubChem SID: 24887083; 24887206; 24848371; 24864733; 24900823; 162076601
• PubChem CID: 6276
• CHEBI ID: 44884
• CHEMBL: 14568
• Chemspider ID: 6040
• FEMA ID: 2056
• Gmelin ID: 25922
• KEGG ID: C16834
• MeSH Name: n-Pentanol
• Unique Ingredient Identifier: M9L931X26Y
• Wikipedia Title: 1-Pentanol
• Council of Europe Number: 514
• Flavis Number: 2.04

CALCULATED PROPERTIES

• Acid pKa: 16.843948
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2498906
• LogD (pH = 7.4): 1.2498906
• Log P: 1.2498906
• Molar Refractivity: 26.7359 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 22 g dm^-3 in water
• Apperance: APHA: ≤30; Liquid
• Melting Point: -78 °C(lit.); -78°C; -78.15°C (195K); -79 °C (-110.2 °F); -79°C; -79°C
• Boiling Point: 136.85 - 138.85°C (410 - 412 K); 136-138 °C(lit.); 136-138°C; 136-138°C; 137.5 °C (279.5 °F); 137.5°C
• Flash Point: 120.2 °F; 48°C; 48.8°C; 49 °C; 49°C(120°F)
• Auto Ignition Point: 300 °C (572 °F); 300 °C; 572 °F
• Density: 0.811 g/mL at 25 °C(lit.); 0.812; 0.815 at 20 °C (water = 1); 0.815 g/ml; 814.4 mg cm^-3
• Refractive Index: 1.409; 1.4103; n20/D 1.409(lit.); n20/D 1.410
• Vapor Pressure: 0.373 kPa (2.8 mm Hg) at 20 °C; 1 mmHg ( 13.6 °C); 1.5 mmHg ( 20 °C); 200 Pa (at 20 °C)
• Vapor Density: 3 (vs air); 3.04 (vs air); 3.05 (air = 1)
• Partition Coefficient: 1.348
• Heat Capacity: 207.45 J K^-1 mol^-1
• Std enthalpy of combustion: -3331.19–-3330.63 kJ mol^-1
• Std enthalpy of formation: -351.90–-351.34 kJ mol^-1
• Std molar entropy: 258.9 J K^-1 mol^-1
• Organoleptic: sweet; vanilla

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant/Flammable
• RTECS: SB9800000
• European Hazard Symbols: Flammable (F); X; Irritant (Xi); Harmful (Xn)
• UN Number: 1105; UN1105
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10-20-37/38; 10-20-37-66; R:10-36/37/38; R10, R20, R37, R66
• Safety Statements: 36/37-46; 46; S:16-20-25-26-37/39; S:9-16-25-26; S1/2, S46
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• EU Index: 603-200-00-1
• GHS Pictograms: GHS exclamation mark; GHS flame; GHS02; GHS07
• GHS Signal Word: WARNING; Warning
• NFPA704:
  

  2

  1

  0
• Explode Limits: 10 %, 100 °F
• GHS Hazard statements: 226, 315, 332, 335; H226-H315-H332-H335; H226-H332-H315-H335
• GHS Precautionary statements: 261; P261; P261-P280H-P301+P310-P315; P280H-P301+P310-P315
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1105 3/PG 3
• Regulation Compliance: FDA 21 CFR (172.515); FDA 21 CFR (176.180); FDA 21 CFR (176.210)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0%; ≥98.0% (GC); ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5% (GC); ≥99.8% (GC); 98+%; 99%; 99.5%; 99+%
• Grade: ACS; ACS reagent; analytical standard; NI; puriss. p.a.; puriss. plus; purum; ReagentPlus®; SAJ first grade; SAJ special grade
• Evaporation Residue: ≤0.002%; ≤0.003%
• Impurities: ≤0.005% free acid (as CH3COOH); ≤0.075 meq/g acids and esters; ≤0.1% carbonyl (as HCHO); ≤0.1% carbonyl compounds (as HCHO); ≤0.1% water; ≤0.5% water; substances darkened by H2SO4, in accordance
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.5 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.5 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤1 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)4OH

DETAILS

MP Biomedicals - 02156101

Purity: 99%
1 ml = approx. 0.81 g

MP Biomedicals - 05211057

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W205605

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

Sigma Aldrich - 138975

Packaging
1, 4 L in glass bottle
100 mL in glass bottle
20 L in steel drum
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ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 398268

Packaging
1 L in glass bottle
500 mL in glass bottle