CAS 71-36-3|CAS 75-78-5|butan-1-ol|Butan-1-Ol|butan-1-ol|1-Butanol|Butyl Alcohol|n-BUTANOL|propylcarbinol|propylmethanol|Butan-1-ol|Butyl hydroxide|N-BUTYL ALCOHOL, HPLC/SPECTRO GRADE|1-Hydroxybutan...

General Information

Structure

Molecular Formula

C₄H₁₀O

Molecular Mass

74.1216

Exact Mass

74.07316494

Charge

InChI

InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

InChIKey

LRHPLDYGYMQRHN-UHFFFAOYSA-N

Canonic Smiles

CCCCO

Isomeric Smiles

CCCCO

Calculated Properties

JChem

LogD (pH = 7.4)

0.81

LogD (pH = 5.5)

0.81

Log P

0.81

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

-1.94

Polar Surface Area

20.23

Polarizability

9.21

Molar Refractivity

22.13

LOG S

-0.21

Data Source

Academic Data

263

Data Source

Names and Identifiers

IUPAC name

butan-1-ol

Synonyms

Butan-1-Ol1-ButanolButyl Alcoholn-BUTANOLpropylcarbinolpropylmethanolButan-1-olButyl hydroxideN-BUTYL ALCOHOL, HPLC/SPECTRO GRADE1-HydroxybutaneButyl hydrateHydroxybutaneButalcoholButyryl alcoholBUTYL ALCOHOL ACS REAGENT GRADEButylic alcoholButanolButyralcoholButyric alcohol正丁醇n-Butanol1-丁醇丁醇1-ButanolButyl alcohol丁醇1-丁醇Sylon CT™二甲基二氯硅烷溶液U - Sylon CT™二氯二甲基硅烷溶液1-丁醇, ACS1-Butanol, ACS1-Butanol solution1-丁醇, 超纯, 光谱级1-Butanol, anhydrous1-丁醇, 无水n-Butyl alcohol1-丁醇溶液1-Butanol, Ultrapure, Spectrophotometric Grade1-丁醇,HPLC级1-Butanol, HPLC Grade1-butyl alcohol1-BUTANOLn-Butanoln-butyl alcoholpropyl carbinol1-hydroxybutanebutan-1-olBuOHn-Butylalkoholbutan-1-ol1-Butanoln-butan-1-ol

IUPAC Traditional name

butan-1-ol butanol

IUPAC Systematic name

Butan-1-ol

Names and Identifiers

Registration numbers

Beilstein Number

CAS Number

Merck Index

MDL Number

EC Number

PubChem CID

PubChem SID

16096536024861600248516382486794424900891248621612485697924878258248544702484946024859874248920304650708624900890

Gmelin ID

Wikipedia Title

MeSH Name

DrugBank ID

Chemspider ID

CHEBI ID

28885CHEBI:22936CHEBI:28885CHEBI:39632CHEBI:612

Unique Ingredient Identifier

CHEMBL

KEGG ID

FEMA ID

Flavis Number

Council of Europe Number

52c52

BRENDA Database

3.1.7.11.13.11.21.1.1.711.1.99.121.1.1.65.4.99.301.1.2.B25.4.99.173.2.1.11.1.1.3061.1.1.1033.1.3.21.1.1.1953.2.1.B34

Rhea Database

RHEA:65404RHEA:33199RHEA:64676RHEA:43432RHEA:64672RHEA:49808RHEA:64644RHEA:64632RHEA:65400RHEA:50000RHEA:64708RHEA:64636

SABIO-RK Database

33291468515960146861186699691561916144142413328732510563

Patent number

WO2005090359WO2006069386WO2008156780US2006004067US2006020137US2006135548US2005124629US2006183738EP1132373EP1166643WO2005089353EP1857454US2005250828US2006270711

EnzymePortal Database

Q54SA1Q54UK0Q4W6G0Q54K50Q8GR64Q54Z25Q54WR4

PubMed Citation Links

239807027096503

Protein Data Bank

5emu2huf5z3s1g4h3et21yky3s3h5el11okx2huu7o5n3s3f7nrj3b6x3s3e5med

UniProt Database

Q52078P80175Q54UK0Q54WR4Q4W6G0Q8GR64Q54Z25Q54SA1Q54K50P81747Q9ZNN8

MetaCyc Database

BUTANOL

BKMS React Database

218114

CompTox Database

DTXSID1021740

MetaboLights Database

MTBLS4099MTBLS682MTBLS392MTBLS212MTBLS1391MTBLS760MTBLS298

ACToR Database

35296-72-171-36-3107569-51-7

HMDB Database

HMDB0004327

GeneOntology Database

GO:1902700GO:0010123GO:0071271GO:0071270GO:1901422GO:1902703

NMRShiftDB Database

10016622

BindingDB Database

36173

IntEnz Database

EC 1.1.2.9EC 1.1.5.11EC 1.14.13.230

PDBeChem Database

PPDB Database

KEGG DRUG Database

SureChEMBL Database

Reaxys Registry

BRENDA Ligand Database

218114

Registration numbers

Properties

Related Proteins

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

DrugBank

DB02145

Drug information: experimental

MP Biomedicals

02193815

ACS Reagent Grade
Purity: >99%

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.

Wikipedia

N-Butanol

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

W217816

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

W217808

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

154679

Packaging
1, 2 L in glass bottle

437603

Packaging
Packaged in poly-coated bottles

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

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

281549

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

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

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

34931

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

ChEBI

CHEBI:28885

A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes.

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC name

• Synonyms

• IUPAC Traditional name

• IUPAC Systematic name

Registration numbers

• Beilstein Number

• CAS Number

• Merck Index

• MDL Number

• EC Number

• PubChem CID

• PubChem SID

• Gmelin ID

• Wikipedia Title

• MeSH Name

• DrugBank ID

• Chemspider ID

• CHEBI ID

• Unique Ingredient Identifier

• CHEMBL

• KEGG ID

• FEMA ID

• Flavis Number

• Council of Europe Number

• BRENDA Database

• Rhea Database

• SABIO-RK Database

• Patent number

• EnzymePortal Database

• PubMed Citation Links

• Protein Data Bank

• UniProt Database

• MetaCyc Database

• BKMS React Database

• CompTox Database

• MetaboLights Database

• ACToR Database

• PDB Bank

• DrugBank

• MP Biomedicals

• Wikipedia

• Sigma Aldrich

• ChEBI

Molecule Details

References

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

IUPAC name

butan-1-ol

Synonyms

IUPAC Traditional name

butan-1-ol butanol

IUPAC Systematic name

Butan-1-ol

DrugBank

DB02145

Drug information: experimental

MP Biomedicals

02193815

ACS Reagent Grade
Purity: >99%

02194001

Sigma Aldrich

B7906

W217816

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

W217808

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

154679

Packaging
1, 2 L in glass bottle

437603

Packaging
Packaged in poly-coated bottles

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

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

281549

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

34867

33065

34931

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

ChEBI

CHEBI:28885

A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes.

No Data Available

Click here to submit data

Beilstein Number

CAS Number

MDL Number

Wikipedia Title

Unique Ingredient Identifier

8PJ61P6TS3

KEGG ID

D03200C06142

Council of Europe Number

52c52

PubMed Citation Links

MetaCyc Database

BKMS React Database

CompTox Database

HMDB Database

NMRShiftDB Database

BindingDB Database

PDBeChem Database

KEGG DRUG Database

SureChEMBL Database

Reaxys Registry

BRENDA Ligand Database

218114

Physical Property

Product Information

Safety Information

Download link

Pharmacology Properties

no known allergens

analytical standard

spectrophotometric grade

CHROMASOLV® Plus

SPECTRANAL™

JIS special grade

SAJ first grade

Certificate of Analysis

Download link

Purity

Linear Formula

CH3(CH2)3OH

Cation Traces

Evaporation Residue

≤0.003%

≤0.0005%

≤0.005%

<0.0005%

Impurities

Shelf Life

(limited shelf life, expiry date on the label)

H2O reference

Packaging

ampule of 1 mL

ampule of 1000 mg

packaged under Argon in resealable ChemSeal? bottles

Concentration

2000 μg/mL in methanol

Suitability

passes test for suitability for UV spectroscopy

Safety Statements

S:16-26-46-37/39-7/9

S2,S7/9,S13,S26,S37/39,S46

7/9-13-26-37/39-46

7-16-36/37-45

Australian Hazchem

Emergency Response Guidebook(ERG) Number

129

European Hazard Symbols

Harmful (Xn)

Flammable (F)

Nature polluting (N)

Toxic (T)

Harmful (X)

UN Number

1120

1230

UN1120

EU Hazard Identification Number

Packing Group

III

RTECS

EO1400000

Hazard Class

Storage Condition

2-8°C

Room Temperature (15-30°C), Store Under Nitrogen

Risk Statements

R:10-22-37/38-41-67

R10,R22,R37/38,R41,R67

10-22-37/38-41-67

11-23/24/25-39/23/24/25

EU Classification

NFPA704

EU Index

603-004-00-6

Explode Limits

1.4–11.2%

11.2 %

GHS Pictograms

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

Acute toxicity (oral, dermal, inhalation), categories 1,2,3

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

GHS Signal Word

Danger

RID/ADR

UN 1120 3/PG 3

UN 1230 3/PG 2

GHS Hazard statements

H226-H302-H315-H318-H335-H336

H226-H302-H315-H318-H335+H336

H225-H301-H311-H331-H370

H318-H315-H226-H302-H335-H336

German water hazard class

GHS Precautionary statements

P261-P280-P305+P351+P338

P210-P260-P280-P301+P310-P311

P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Regulation Compliance

FDA 21 CFR (172.515)

FCC

Storage Temperature

2-8°C

TSCA Listed

是

Storage Warning

Hygroscopic

Molecule

ID:1905