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71-36-3 molecular structure
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butan-1-ol

ChemBase ID: 1905
Molecular Formular: C4H10O
Molecular Mass: 74.1216
Monoisotopic Mass: 74.07316494
SMILES and InChIs

SMILES:
CCCCO
Canonical SMILES:
CCCCO
InChI:
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
InChIKey:
LRHPLDYGYMQRHN-UHFFFAOYSA-N

Cite this record

CBID:1905 http://www.chembase.cn/molecule-1905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
71-36-3
75-78-5
EC Number
200-751-6
200-659-6
MDL Number
MFCD00002964
Beilstein Number
969148
Merck Index
141540
PubChem SID
24851638
24867944
24878258
24856979
24861600
24862161
46507086
24854470
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

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 16.954258  H Acceptors
H Donor LogD (pH = 5.5) 0.80532193 
LogD (pH = 7.4) 0.80532193  Log P 0.80532193 
Molar Refractivity 22.1349 cm3 Polarizability 8.715081 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.84  LOG S 0.33 
Solubility (Water) 1.58e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
63.2 mg/mL at 25 oC [TEWARI,YB et al. (1982)] expand Show data source
73 g L-1 at 25°C in water expand Show data source
Apperance
APHA: ≤10 expand Show data source
Colourless liquid expand Show data source
Liquid expand Show data source
Melting Point
< 88.6 °C expand Show data source
-90 °C(lit.) expand Show data source
-90 to -89°C expand Show data source
-90°C expand Show data source
-90°C expand Show data source
Boiling Point
116-118 °C(lit.) expand Show data source
117.7 °C expand Show data source
117.7 °C expand Show data source
117-118°C expand Show data source
118°C expand Show data source
Flash Point
11 °C expand Show data source
35 °C (closed cup and NFT 60103) expand Show data source
35 °C expand Show data source
35°C(95°F) expand Show data source
51.8 °F expand Show data source
95 °F expand Show data source
Auto Ignition Point
340 °C expand Show data source
343 °C expand Show data source
649 °F expand Show data source
Density
.81 g/cm3 at 21 °C expand Show data source
0.81 g cm-3 expand Show data source
0.81 g/mL at 25 °C(lit.) expand Show data source
0.810 expand Show data source
Refractive Index
1.399 (20 °C) expand Show data source
1.3990 expand Show data source
n20/D 1.399 expand Show data source
n20/D 1.399(lit.) expand Show data source
n20/D 1.400 expand Show data source
Vapor Pressure
.658 hPa at 20 °C expand Show data source
4 mmHg ( 20 °C) expand Show data source
5.5 mmHg ( 20 °C) expand Show data source
Vapor Density
2.55 (vs air) expand Show data source
2.6 (air = 1) expand Show data source
Partition Coefficient
0.839 expand Show data source
Absorption Wavelength
λ: 220 nm Amax: 1.0 expand Show data source
λ: 225 nm Amax: 0.50 expand Show data source
λ: 240 nm Amax: 0.10 expand Show data source
λ: 260 nm Amax: 0.04 expand Show data source
λ: 280-400 nm Amax: 0.01 expand Show data source
Hydrophobicity(logP)
0.88 [HANSCH,C ET AL. (1995)] expand Show data source
Dipole Moment
1.66 D expand Show data source
Viscosity
3 cP expand Show data source
Std enthalpy of combustion
-2670(20) kJ mol-1 expand Show data source
Std enthalpy of formation
-328(4) kJ mol-1 expand Show data source
Std molar entropy
225.7 J?K-1?mol-1 expand Show data source
Organoleptic
medicinal; vanilla expand Show data source
Transmittance
210 nm, ≥20% expand Show data source
230 nm, ≥65% expand Show data source
235 nm, ≥80% expand Show data source
240 nm, ≥85% expand Show data source
250 nm, ≥92% expand Show data source
280 nm, ≥98% expand Show data source
Storage Condition
2-8°C expand Show data source
Room Temperature (15-30°C), Store Under Nitrogen expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
EO1400000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1120 expand Show data source
1230 expand Show data source
UN1120 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
III expand Show data source
Australian Hazchem
2Y expand Show data source
Risk Statements
10-22-37/38-41-67 expand Show data source
11-23/24/25-39/23/24/25 expand Show data source
R:10-22-37/38-41-67 expand Show data source
R10, R22, R37/38, R41, R67 expand Show data source
Safety Statements
7/9-13-26-37/39-46 expand Show data source
7-16-36/37-45 expand Show data source
S:16-26-46-37/39-7/9 expand Show data source
S2, S7/9, S13, S26, S37/39, S46 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
129 expand Show data source
TSCA Listed
expand Show data source
EU Index
603-004-00-6 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
3
1
0
expand Show data source
Explode Limits
1.4–11.2% expand Show data source
11.2 % expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H226-H302-H315-H318-H335 + H336 expand Show data source
H226-H302-H315-H318-H335-H336 expand Show data source
H318-H315-H226-H302-H335-H336 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P260-P280-P301 + P310-P311 expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1120 3/PG 3 expand Show data source
UN 1230 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
≥98.0% (GC) expand Show data source
≥99% expand Show data source
≥99% (GC) expand Show data source
≥99.0% expand Show data source
≥99.4% expand Show data source
≥99.5% expand Show data source
≥99.5% (GC) expand Show data source
≥99.7% expand Show data source
≥99.8% (GC) expand Show data source
≥99.9% expand Show data source
≥99.9% (GC) expand Show data source
99% expand Show data source
99.0+% expand Show data source
99.4+% expand Show data source
99.5% expand Show data source
99.8% expand Show data source
99.9% expand Show data source
Concentration
2000 μg/mL in methanol expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
analytical standard expand Show data source
anhydrous expand Show data source
CHROMASOLV® Plus expand Show data source
for HPLC expand Show data source
for molecular biology expand Show data source
HPLC expand Show data source
JIS special grade expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
REAGENT expand Show data source
SAJ first grade expand Show data source
SPECTRANAL™ expand Show data source
spectrophotometric grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1 mL expand Show data source
ampule of 1000 mg expand Show data source
packaged under Argon in resealable ChemSeal? bottles expand Show data source
Suitability
passes test for suitability for UV spectroscopy expand Show data source
Evaporation Residue
<0.0005% expand Show data source
≤0.0005% expand Show data source
≤0.003% expand Show data source
≤0.005% expand Show data source
Impurities
<0.005% water expand Show data source
<0.01% ketone (as CH3COCH3) expand Show data source
≤0.0008 meq/g Titr. Acid expand Show data source
≤0.0008 meq/g Titr. acid expand Show data source
≤0.001% non-volatile matter expand Show data source
≤0.002% free acid (as C3H7COOH) expand Show data source
≤0.002% non-volatile matter expand Show data source
≤0.005% Acidity (as Acetic acid) expand Show data source
≤0.005% free acid (as C3H7COOH) expand Show data source
≤0.005% free acid (as CH3COOH) expand Show data source
≤0.01% aldehyde (as C3H7CHO) expand Show data source
≤0.01% butyraldehyde expand Show data source
≤0.01% n-butylaldehyde expand Show data source
≤0.020% n-Butyraldehyde expand Show data source
≤0.03% aldehydes, ketones (as C3H7CHO) expand Show data source
≤0.05 mg/mL Nonvolatile matter expand Show data source
≤0.05% 2-butanol expand Show data source
≤0.050% Carbonyl (as C=O) expand Show data source
≤0.1% di-n-butylether expand Show data source
≤0.1% water expand Show data source
≤0.1% water (Karl Fischer) expand Show data source
≤0.100% Di-n-butyl ether expand Show data source
≤0.100% Isobutyl alcohol expand Show data source
≤0.15% iso-butanol expand Show data source
≤0.2% butyl ether expand Show data source
Cation Traces
Al: ≤0.5 mg/kg expand Show data source
B: ≤0.02 mg/kg expand Show data source
Ba: ≤0.1 mg/kg expand Show data source
Bi: ≤0.1 mg/kg expand Show data source
Ca: ≤0.5 mg/kg expand Show data source
Cd: ≤0.05 mg/kg expand Show data source
Co: ≤0.02 mg/kg expand Show data source
Cr: ≤0.02 mg/kg expand Show data source
Cu: ≤0.02 mg/kg expand Show data source
Fe: ≤0.1 mg/kg expand Show data source
Fe: ≤0.3 ppm expand Show data source
K: ≤0.5 mg/kg expand Show data source
Li: ≤0.1 mg/kg expand Show data source
Mg: ≤0.1 mg/kg expand Show data source
Mn: ≤0.02 mg/kg expand Show data source
Mo: ≤0.1 mg/kg expand Show data source
Na: ≤0.5 mg/kg expand Show data source
Ni: ≤0.02 mg/kg expand Show data source
Pb: ≤0.1 mg/kg expand Show data source
Sn: ≤0.1 mg/kg expand Show data source
Sr: ≤0.1 mg/kg expand Show data source
Zn: ≤0.1 mg/kg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
λ
H2O reference expand Show data source
Linear Formula
CH3(CH2)3OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02193815 external link
ACS Reagent Grade
Purity: >99%
MP Biomedicals - 02194001 external link
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 external link
Drug information: experimental
Sigma Aldrich - B7906 external link
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 external link
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 external link
Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™
Sigma Aldrich - 360465 external link
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 external link
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 external link
Packaging
1, 2 L in glass bottle
Sigma Aldrich - W217808 external link
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 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum
Sigma Aldrich - 437603 external link
Packaging
Packaged in poly-coated bottles
Sigma Aldrich - 34931 external link
Legal Information
SPECTRANAL is a trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 33065 external link
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

REFERENCES

REFERENCES

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PATENTS

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