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5856-63-3 molecular structure
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(2R)-2-aminobutan-1-ol

ChemBase ID: 90073
Molecular Formular: C4H11NO
Molecular Mass: 89.13624
Monoisotopic Mass: 89.08406398
SMILES and InChIs

SMILES:
OC[C@@H](CC)N
Canonical SMILES:
CC[C@H](CO)N
InChI:
InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1
InChIKey:
JCBPETKZIGVZRE-SCSAIBSYSA-N

Cite this record

CBID:90073 http://www.chembase.cn/molecule-90073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-aminobutan-1-ol
IUPAC Traditional name
(2R)-2-aminobutan-1-ol
Synonyms
D-2-AMINO-1-BUTANOL
(R)-(-)-2-Amino-1-butanol
(2R)-2-aminobutan-1-ol
(R)-2-Aminobutan-1-ol
(R)-(-)-2-Aminobutan-1-ol
(R)-(-)-2-氨基-1-丁醇
CAS Number
5856-63-3
5856-62-2
EC Number
227-476-4
MDL Number
MFCD00064419
Beilstein Number
1718929
PubChem SID
24858559
24846023
162076928
PubChem CID
2723856

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
172-174 °C(lit.) expand Show data source
172-174°C expand Show data source
176-178°C expand Show data source
Flash Point
203 °F expand Show data source
89°C(192°F) expand Show data source
95 °C expand Show data source
Density
0.943 g/mL at 20 °C(lit.) expand Show data source
0.947 expand Show data source
Refractive Index
1.4525 expand Show data source
n20/D 1.452 expand Show data source
Optical Rotation
[α]19/D -10°, neat expand Show data source
[α]20/D -8.5±1°, c = 2% in ethanol expand Show data source
-10 (neat) expand Show data source
Hydrophobicity(logP)
-0.457 expand Show data source
Storage Warning
Air Sensitive & Hygroscopic expand Show data source
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
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
22-34-37 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
H302-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
≥90% (sum of enantiomers, GC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Optical Purity
ee: 96% (GLC) expand Show data source
enantiomeric ratio: ≥90:10 (GC) expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
~2% water expand Show data source
Linear Formula
C2H5CH(NH2)CH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225887 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 307084 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 07180 external link
Other Notes
N-Protection and O-tosylation1; Preparation of chiral thiazolidine-2-thiones and oxazolidine-2-thiones, which are auxiliaries2,3

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • For an extensive review of the use of 1,2-amino alcohols as chiral auxiliaries in asymmetric synthesis, see: Chem. Rev., 96, 835 (1996).
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PATENTS

PATENTS

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INTERNET

INTERNET

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