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13325-10-5 molecular structure
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4-aminobutan-1-ol

ChemBase ID: 38350
Molecular Formular: C4H11NO
Molecular Mass: 89.13624
Monoisotopic Mass: 89.08406398
SMILES and InChIs

SMILES:
C(CCCN)O
Canonical SMILES:
NCCCCO
InChI:
InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2
InChIKey:
BLFRQYKZFKYQLO-UHFFFAOYSA-N

Cite this record

CBID:38350 http://www.chembase.cn/molecule-38350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-aminobutan-1-ol
IUPAC Traditional name
4-aminobutan-1-ol
Synonyms
4-Amino-1-butanol
4-Aminobutan-1-ol
4-Amino-1-butanol
4-Hydroxy-n-butylamine
AMino-1-butanol
4-氨基-1-丁醇
CAS Number
13325-10-5
EC Number
236-364-4
MDL Number
MFCD00008230
Beilstein Number
1731411
PubChem SID
24850731
24846024
161001657
PubChem CID
25868

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.972589  H Acceptors
H Donor LogD (pH = 5.5) -3.7532248 
LogD (pH = 7.4) -3.1302938  Log P -0.73823845 
Molar Refractivity 25.7211 cm3 Polarizability 10.242338 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
16-18 °C(lit.) expand Show data source
16-18°C expand Show data source
16-18°C expand Show data source
Boiling Point
206 °C(lit.) expand Show data source
206°C expand Show data source
206°C expand Show data source
Flash Point
104 °C expand Show data source
107°C(224°F) expand Show data source
219.2 °F expand Show data source
Density
0.967 expand Show data source
0.967 g/ml expand Show data source
0.967 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4610 expand Show data source
n20/D ~1.462(lit.) expand Show data source
n20/D 1.463 expand Show data source
Storage Warning
Air Sensitive & Hygroscopic expand Show data source
AIR SENSITIVE, HYGROSCOPIC, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
2735 expand Show data source
UN2735 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
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-34 expand Show data source
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318-H302 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2735 8/PG 3 expand Show data source
Purity
≥95.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
H2N(CH2)4OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207528 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 178330 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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