propan-1-ol

• ChemBase ID: 2873
• Molecular Formular: C3H8O
• Molecular Mass: 60.09502
• Monoisotopic Mass: 60.05751488
• SMILES: CCCO
• Canonical SMILES: CCCO
• InChI: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
• InChIKey: BDERNNFJNOPAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-1-ol
• IUPAC Traditional name: 1 propanol; propanol
• Synonyms: 1-Proponol; n-Propyl alcohol; n-Propanol; Ethylcarbinol; 1-Hydroxypropane; Propanol; Propionic alcohol; Propionyl alcohol; Propionylol; Propyl alcohol; Propylic alcohol; Propylol; 1-Propanol; 1-Propanol, ACS; 1-Propanol, Spectrophotometric Grade; 1-Propanol, HPLC Grade; n-Propyl alcohol; 1-Propanol; N-PROPYL ALCOHOL, HPLC/SPECTRO GRADE; N-PROPYL ALCOHOL, ACS GRADE; 1-Propanol, anhydrous; 1-丙醇, ACS; 1-丙醇, 光谱级; 1-丙醇, HPLC级; 丙醇; 1-丙醇; 1-丙醇, 无水

Database IDs

• CAS Number: 71-23-8
• EC Number: 200-746-9
• MDL Number: MFCD00002941
• Beilstein Number: 1098242
• Merck Index: 147842
• PubChem SID: 24872696; 24867774; 24887945; 24856894; 24865134; 24854477; 24901400; 24855524; 24861606; 24901401; 24860313; 46507424; 160966320; 24890320
• PubChem CID: 1031
• CHEBI ID: 28831
• ATC CODE: D08AX03
• CHEMBL: 14687
• Chemspider ID: 1004
• DrugBank ID: DB03175
• FEMA ID: 2928
• Gmelin ID: 25616
• KEGG ID: C05979
• MeSH Name: 1-Propanol
• Unique Ingredient Identifier: 96F264O9SV
• Wikipedia Title: 1-Propanol
• Council of Europe Number: 50; 50c
• Flavis Number: 2.002

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.84662
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.36075327
• LogD (pH = 7.4): 0.36075327
• Log P: 0.36075327
• Molar Refractivity: 17.5339 cm^3
• Polarizability: 6.874204 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.21
• LOG S: 0.81
• Solubility (Water): 3.91e+02 g/l

PROPERTIES

Physical Property

• Solubility: H2O: passes test
• Apperance: APHA: <10; APHA: ≤10; Colorless liquid; Liquid
• Melting Point: -126.15°C (147K); -127 °C(lit.); -127°C
• Boiling Point: 96.85 - 97.85°C (370 - 371 K); 97 °C; 97 °C(lit.); 97°C
• Flash Point: 15°C(59°F); 22 °C; 71.6 °F
• Auto Ignition Point: 371 °C; 700 °F
• Density: 0.804; 0.804 g/mL at 25 °C(lit.); 803.4 mg cm^-3
• Refractive Index: 1.3850; 1.387; n20/D 1.384(lit.); n20/D 1.385
• Vapor Pressure: 1.99 kPa (at 20 °C); 10 mmHg ( 147 °C); 14.9 mmHg ( 20 °C)
• Vapor Density: 2.1 (vs air)
• Partition Coefficient: 0.329
• Absorption Wavelength: λ: 210 nm Amax: 1.00; λ: 220 nm Amax: ≤0.40; λ: 225 nm Amax: 0.50; λ: 240 nm Amax: ≤0.071; λ: 240 nm Amax: 0.1; λ: 250 nm Amax: 0.05; λ: 260 nm Amax: 0.04; λ: 275 nm Amax: ≤0.0044; λ: 280 nm Amax: 0.02; λ: 300 nm Amax: 0.01; λ: 300-400 nm Amax: 0.01
• pKa: 16
• pKb: -2
• Dipole Moment: 1.68 D
• Viscosity: 1.938 mPa s
• Heat Capacity: 143.96 J K^-1 mol^-1
• Std enthalpy of combustion: -2.02156–-2.02106 MJ mol^-1
• Std enthalpy of formation: -302.79–-302.29 kJ mol^-1
• Std molar entropy: 192.8 J K^-1 mol^-1
• Organoleptic: alcohol; apple; musty; fruity; peanut; pear; sweet; earthy; alcohol; sweet
• Transmittance: 220 nm, ≥40%; 240 nm, ≥85%; 275 nm, ≥99%

Safety Information

• RTECS: UH8225000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1274; UN1274
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-41-67; R11, R41, R67
• Safety Statements: 7-16-24-26-39; S2, S7, S16, S24, S26, S39
• TSCA Listed: 是
• EU Index: 603-003-00-0
• GHS Pictograms: GHS corrosion; GHS exclamation mark; GHS flame; GHS02; GHS05; GHS07
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  3

  1

  0
• Explode Limits: 13.7 %; 13.7%
• GHS Hazard statements: 225, 318, 336; H225-H318-H336
• GHS Precautionary statements: 210, 261, 280, 305+351+338; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1274 3/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99%; ≥99% (GC); ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.8% (GC); ≥99.80%; ≥99.9%; ≥99.9% (GC); 99%; 99% min; 99.5+%; 99.7%; 99.9%; 99+%
• Grade: ACS; ACS reagent; analytical standard; anhydrous; B&J Brand (product of Burdick & Jackson); biotech. grade; CHROMASOLV®; for HPLC; for luminescence; for UV-spectroscopy; HPLC; JIS special grade; Kosher; natural; NI; puriss. p.a.; purum; SAJ first grade; spectrophotometric grade
• Packaging: ampule of 1000 mg; packaged under Argon in resealable ChemSeal? bottles
• Suitability: in accordance for luminescence
• Evaporation Residue: <0.0003%; <0.0005%; ≤0.001%; ≤0.005%
• Impurities: <0.005% water; <0.01% ketone (as CH3COCH3); <0.080% water; ≤0.0004 meq/g Titr. acid; ≤0.0005% non-volatile matter; ≤0.001% free acid (as C2H5COOH); ≤0.001% non-volatile matter; ≤0.002% free acid (as C2H5COOH); ≤0.005% non-volatile matter; ≤0.01% acetone (GC); ≤0.01% aldehyde (as C2H5CHO); ≤0.01% ethanol; ≤0.01% methanol; ≤0.01% propionaldehyde; ≤0.03% Carbonyl compounds (as C2H5CHO); ≤0.05% 2-propanol; ≤0.05% CH3CHOHCH3; ≤0.05% ethanol (GC); ≤0.05% isopropanol; ≤0.05% methanol (GC); ≤0.05% water (Karl Fischer); ≤0.1% ethanol (GC); ≤0.1% isopropanol (GC); ≤0.1% methanol (GC); ≤0.1% water; ≤0.1% water (Karl Fischer); ≤0.2% water; ≤0.3% water; substances darkened by H2SO4, in accordance
• Cation Traces: Al: ≤0.5 mg/kg; B: ≤0.02 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: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 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; Sn: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• λ: 1 cm path, H2O reference; H2O reference; neat
• Linear Formula: CH3CH2CH2OH

DETAILS

DrugBank - DB03175

• Drug Groups: experimental
• Description: A colorless liquid made by oxidation of aliphatic hydrocarbons that is used as a solvent and chemical intermediate. [PubChem]

Sigma Aldrich - W292818

Biochem/physiol Actions
Taste at 25-250 ppm
Other Notes
Natural occurrence: Apple, apricot, banana, beer, gin, honey, pear, sherry, and tea.
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 8, 20 kg in steel drum

Sigma Aldrich - W292826

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

Sigma Aldrich - 402893

Packaging
1, 2, 2.5, 4×4 L in glass bottle
20 L in steel drum
500 mL in glass bottle

Sigma Aldrich - 279544

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 496197

Packaging
2 L in Sure/Seal™

Sigma Aldrich - 256404

包装
1, 2 L in glass bottle

Sigma Aldrich - 82087

General description
special brochure (85475) available at cost price
Other Notes
Sales restrictions may apply

Sigma Aldrich - 538000

Packaging
4 L in glass bottle
500, 6×500 mL in glass bottle

Sigma Aldrich - 24135

Packaging
1, 2, 4 L in glass bottle
20 L in steel drum

Sigma Aldrich - 34871

Packaging
1, 6×1, 2, 2.5, 4×2.5 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH