butan-1-ol

• ChemBase ID: 1905
• Molecular Formular: C4H10O
• Molecular Mass: 74.1216
• Monoisotopic Mass: 74.07316494
• SMILES: CCCCO
• Canonical SMILES: CCCCO
• InChI: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
• InChIKey: LRHPLDYGYMQRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butan-1-ol
• IUPAC Systematic name: Butan-1-ol
• IUPAC Traditional name: butan-1-ol; butanol
• Synonyms: Butyl alcohol; n-Butyl alcohol; 1-Butanol, Ultrapure, Spectrophotometric Grade; 1-Butanol, ACS; 1-Butanol, HPLC Grade; Butan-1-Ol; Butan-1-ol; Butyl hydroxide; 1-Hydroxybutane; propylcarbinol; propylmethanol; N-BUTYL ALCOHOL, HPLC/SPECTRO GRADE; Butyl Alcohol; n-BUTANOL; 1-Butanol; BUTYL ALCOHOL ACS REAGENT GRADE; 1-Butanol; Butalcohol; Butanol; Butyl hydrate; Butylic alcohol; Butyralcohol; Butyric alcohol; Butyryl alcohol; Hydroxybutane; n-Butanol; U - Sylon CT™; 1-Butanol solution; 1-Butanol, anhydrous; 1-丁醇; 丁醇; 1-丁醇, 超纯, 光谱级; 1-丁醇, ACS; 1-丁醇,HPLC级; 丁醇; 正丁醇; 1-丁醇; 二氯二甲基硅烷 溶液; 二甲基二氯硅烷 溶液; Sylon CT™; 1-丁醇 溶液; 1-丁醇, 无水

Database IDs

• CAS Number: 75-78-5; 71-36-3
• EC Number: 200-751-6; 200-659-6
• MDL Number: MFCD00002964
• Beilstein Number: 969148
• Merck Index: 141540
• PubChem SID: 24854470; 24878258; 24856979; 24861600; 24862161; 46507086; 24851638; 24867944; 24900891; 24859874; 24849460; 160965360; 24900890; 24892030
• PubChem CID: 263
• CHEBI ID: 28885
• CHEMBL: 14245
• Chemspider ID: 258
• DrugBank ID: DB02145
• FEMA ID: 2178
• Gmelin ID: 25753
• KEGG ID: D03200
• MeSH Name: 1-Butanol
• Unique Ingredient Identifier: 8PJ61P6TS3
• Wikipedia Title: N-Butanol
• Council of Europe Number: 52c; 52
• Flavis Number: 2.004

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.954258
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.80532193
• LogD (pH = 7.4): 0.80532193
• Log P: 0.80532193
• Molar Refractivity: 22.1349 cm^3
• Polarizability: 8.715081 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.84
• LOG S: 0.33
• Solubility (Water): 1.58e+02 g/l

PROPERTIES

Physical Property

• Solubility: 63.2 mg/mL at 25 oC [TEWARI,YB et al. (1982)]; 73 g L^-1 at 25°C in water
• Apperance: APHA: ≤10; Colourless liquid; Liquid
• Melting Point: < 88.6 °C; -90 °C(lit.); -90 to -89°C; -90°C; -90°C
• Boiling Point: 116-118 °C(lit.); 117.7 °C; 117.7 °C; 117-118°C; 118°C
• Flash Point: 11 °C; 35 °C (closed cup and NFT 60103); 35 °C; 35°C(95°F); 51.8 °F; 95 °F
• Auto Ignition Point: 340 °C; 343 °C; 649 °F
• Density: .81 g/cm^3 at 21 °C; 0.81 g cm^-3; 0.81 g/mL at 25 °C(lit.); 0.810
• Refractive Index: 1.399 (20 °C); 1.3990; n20/D 1.399; n20/D 1.399(lit.); n20/D 1.400
• Vapor Pressure: .658 hPa at 20 °C; 4 mmHg ( 20 °C); 5.5 mmHg ( 20 °C)
• Vapor Density: 2.55 (vs air); 2.6 (air = 1)
• Partition Coefficient: 0.839
• Absorption Wavelength: λ: 220 nm Amax: 1.0; λ: 225 nm Amax: 0.50; λ: 240 nm Amax: 0.10; λ: 260 nm Amax: 0.04; λ: 280-400 nm Amax: 0.01
• Hydrophobicity(logP): 0.88 [HANSCH,C ET AL. (1995)]
• Dipole Moment: 1.66 D
• Viscosity: 3 cP
• Std enthalpy of combustion: -2670(20) kJ mol^-1
• Std enthalpy of formation: -328(4) kJ mol^-1
• Std molar entropy: 225.7 J?K^-1?mol^-1
• Organoleptic: medicinal; vanilla
• Transmittance: 210 nm, ≥20%; 230 nm, ≥65%; 235 nm, ≥80%; 240 nm, ≥85%; 250 nm, ≥92%; 280 nm, ≥98%

Safety Information

• Storage Condition: 2-8°C; Room Temperature (15-30°C), Store Under Nitrogen
• Storage Warning: Hygroscopic
• RTECS: EO1400000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: 1120; 1230; UN1120
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; 3; III
• Australian Hazchem: 2Y
• Risk Statements: 10-22-37/38-41-67; 11-23/24/25-39/23/24/25; R:10-22-37/38-41-67; R10, R22, R37/38, R41, R67
• Safety Statements: 7/9-13-26-37/39-46; 7-16-36/37-45; S:16-26-46-37/39-7/9; S2, S7/9, S13, S26, S37/39, S46
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• EU Index: 603-004-00-6
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• NFPA704:
  

  3

  1

  0
• Explode Limits: 1.4–11.2%; 11.2 %
• GHS Hazard statements: H225-H301-H311-H331-H370; H226-H302-H315-H318-H335 + H336; H226-H302-H315-H318-H335-H336; H318-H315-H226-H302-H335-H336
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P260-P280-P301 + P310-P311; 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 1120 3/PG 3; UN 1230 3/PG 2
• Storage Temperature: 2-8°C
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥98.0% (GC); ≥99%; ≥99% (GC); ≥99.0%; ≥99.4%; ≥99.5%; ≥99.5% (GC); ≥99.7%; ≥99.8% (GC); ≥99.9%; ≥99.9% (GC); 99%; 99.0+%; 99.4+%; 99.5%; 99.8%; 99.9%
• Concentration: 2000 μg/mL in methanol
• Grade: ACS; ACS reagent; analytical standard; anhydrous; CHROMASOLV® Plus; for HPLC; for molecular biology; HPLC; JIS special grade; Kosher; natural; NI; puriss. p.a.; purum; REAGENT; SAJ first grade; SPECTRANAL™; spectrophotometric grade
• Packaging: ampule of 1 mL; ampule of 1000 mg; packaged under Argon in resealable ChemSeal? bottles
• Suitability: passes test for suitability for UV spectroscopy
• Evaporation Residue: <0.0005%; ≤0.0005%; ≤0.003%; ≤0.005%
• Impurities: <0.005% water; <0.01% ketone (as CH3COCH3); ≤0.0008 meq/g Titr. Acid; ≤0.0008 meq/g Titr. acid; ≤0.001% non-volatile matter; ≤0.002% free acid (as C3H7COOH); ≤0.002% non-volatile matter; ≤0.005% Acidity (as Acetic acid); ≤0.005% free acid (as C3H7COOH); ≤0.005% free acid (as CH3COOH); ≤0.01% aldehyde (as C3H7CHO); ≤0.01% butyraldehyde; ≤0.01% n-butylaldehyde; ≤0.020% n-Butyraldehyde; ≤0.03% aldehydes, ketones (as C3H7CHO); ≤0.05 mg/mL Nonvolatile matter; ≤0.05% 2-butanol; ≤0.050% Carbonyl (as C=O); ≤0.1% di-n-butylether; ≤0.1% water; ≤0.1% water (Karl Fischer); ≤0.100% Di-n-butyl ether; ≤0.100% Isobutyl alcohol; ≤0.15% iso-butanol; ≤0.2% butyl ether
• 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; Fe: ≤0.3 ppm; 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: ≤0.5 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: H2O reference
• Linear Formula: CH3(CH2)3OH

DETAILS

MP Biomedicals - 02193815

ACS Reagent Grade
Purity: >99%

MP Biomedicals - 02194001

Molecular Biology Reagent
Purity: 99+%
Useful for ethidium bromide removal from DNA purified by CsCl gradient ultracentrifugation. It may also be used in the concentration of dilute nucleic acid solutions by repeated extractions. Improved recovery by ethanol precipitation results from increased nucleic acid concentration.

DrugBank - DB02145

Drug information: experimental

Sigma Aldrich - B7906

Application
n-Butanol is useful for the removal of ethidium bromide from DNA purified by CsCl gradient ultracentrifugation. It is also suitable for use in the concentration of dilute nucleic acid solutions by repeated extractions. Increased nucleic acid concentration improves recovery by ethanol precipitation.
包装
500 mL in glass bottle

Sigma Aldrich - 537993

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

Sigma Aldrich - 281549

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

Sigma Aldrich - 360465

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

Sigma Aldrich - 34867

Application
Suitable for HPLC, spectrophotometry, environmental testing
Packaging
1, 2, 2.5, 4×2.5, 4×4 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 154679

Packaging
1, 2 L in glass bottle

Sigma Aldrich - W217808

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

Sigma Aldrich - W217816

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

Sigma Aldrich - 437603

Packaging
Packaged in poly-coated bottles

Sigma Aldrich - 34931

Legal Information
SPECTRANAL is a trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 33065

General description
For deactivating glassware.Treat the glass tubing that you use for columns with Sylon-CT solution (5% dimethyldichlorosilane in toluene). It deactivates the tubing for use up to 350 °C to 400 °C, far exceeding the capabilities of other deactivating agents used at room temperature. Sylon CT™ also deactivates transfer lines and glass or glass-lined injection port liners. Instructions included.
法律信息
Sylon CT 商标 Sigma-Aldrich Co. LLC