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5303-65-1 molecular structure
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ethyl 3-aminobutanoate

ChemBase ID: 71608
Molecular Formular: C6H13NO2
Molecular Mass: 131.17292
Monoisotopic Mass: 131.09462866
SMILES and InChIs

SMILES:
C(=O)(CC(N)C)OCC
Canonical SMILES:
CCOC(=O)CC(N)C
InChI:
InChI=1S/C6H13NO2/c1-3-9-6(8)4-5(2)7/h5H,3-4,7H2,1-2H3
InChIKey:
HHIOOBJZIASBFF-UHFFFAOYSA-N

Cite this record

CBID:71608 http://www.chembase.cn/molecule-71608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-aminobutanoate
IUPAC Traditional name
ethyl 3-aminobutanoate
Synonyms
Ethyl 3-aminobutanoate
Ethyl 3-aminobutyrate
3-氨基丁酸乙酯
CAS Number
5303-65-1
EC Number
226-153-5
MDL Number
MFCD00008086
PubChem SID
162037094
24894384
PubChem CID
98103

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9811354  LogD (pH = 7.4) -2.0587025 
Log P 0.008814215  Molar Refractivity 34.6393 cm3
Polarizability 14.082125 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
60-61 °C/13 mmHg(lit.) expand Show data source
Flash Point
107.6 °F expand Show data source
42 °C expand Show data source
Density
0.894 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4241(lit.) expand Show data source
Hydrophobicity(logP)
0.439 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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 3272 3/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
90% expand Show data source
95% expand Show data source
95+% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
CH3CH(NH2)CH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E10556 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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