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96-20-8 molecular structure
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2-aminobutan-1-ol

ChemBase ID: 123310
Molecular Formular: C4H11NO
Molecular Mass: 89.13624
Monoisotopic Mass: 89.08406398
SMILES and InChIs

SMILES:
NC(CO)CC
Canonical SMILES:
CCC(CO)N
InChI:
InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3
InChIKey:
JCBPETKZIGVZRE-UHFFFAOYSA-N

Cite this record

CBID:123310 http://www.chembase.cn/molecule-123310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminobutan-1-ol
IUPAC Traditional name
2-amino-1-butanol
Synonyms
2-aminobutan-1-ol
2-Amino-1-butanol
(±)-2-Amino-1-butanol
2-氨基-1-丁醇
(±)-2-氨基-1-丁醇
(+/-)-2-氨基-1-丁醇
CAS Number
96-20-8
EC Number
202-488-2
MDL Number
MFCD00008095
Beilstein Number
1098274
Merck Index
14427
PubChem SID
24846021
24890854
162217663
PubChem CID
22129

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.12831  H Acceptors
H Donor LogD (pH = 5.5) -3.3887622 
LogD (pH = 7.4) -2.720577  Log P -0.37646344 
Molar Refractivity 25.1539 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
-2 °C(lit.) expand Show data source
-2°C expand Show data source
Boiling Point
176-178 °C(lit.) expand Show data source
176-178°C expand Show data source
179-183 °C(lit.) expand Show data source
Flash Point
183.2 °F expand Show data source
84 °C expand Show data source
89°C(192°F) expand Show data source
Density
0.943 g/mL at 25 °C(lit.) expand Show data source
0.944 expand Show data source
0.944 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.4525 expand Show data source
n20/D 1.4510(lit.) expand Show data source
n20/D 1.452 expand Show data source
Storage Warning
Air Sensitive & Hygroscopic expand Show data source
RTECS
EK9625000 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
German water hazard class
2 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
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-H227 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
≥98.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
C2H5CH(NH2)CH2OH expand Show data source
CH3CH2CH(NH2)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A43804 external link
Packaging
5, 100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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