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7730-42-9 molecular structure
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ethyl 3-(azetidin-1-yl)propanoate

ChemBase ID: 145104
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
CCOC(=O)CCN1CCC1
Canonical SMILES:
CCOC(=O)CCN1CCC1
InChI:
InChI=1S/C8H15NO2/c1-2-11-8(10)4-7-9-5-3-6-9/h2-7H2,1H3
InChIKey:
JHEBCRMYKMBVBX-UHFFFAOYSA-N

Cite this record

CBID:145104 http://www.chembase.cn/molecule-145104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(azetidin-1-yl)propanoate
IUPAC Traditional name
ethyl 3-(azetidin-1-yl)propanoate
Synonyms
1-(2-Ethoxycarbonylethyl)azetidine
1-(2-Carbethoxyethyl)azetidine
Ethyl azetidine-1-propionate
Ethyl 3-(1-azetidinyl)propionate
1-(2-乙氧甲酰乙基)氮杂环丁烷
氮杂环丁烷-1-丙酸乙酯
1-(2-乙氧羰基乙基)吖啶
CAS Number
7730-42-9
MDL Number
MFCD00013329
Beilstein Number
1307497
PubChem SID
24859354
24847212
162239314
PubChem CID
82181

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 82181 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.294031  LogD (pH = 7.4) -0.52069265 
Log P 0.29630232  Molar Refractivity 43.1862 cm3
Polarizability 17.03371 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
86-87 °C/12 mmHg(lit.) expand Show data source
Flash Point
176 °F expand Show data source
80 °C expand Show data source
Density
0.965 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.441 expand Show data source
n20/D 1.441(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C8H15NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 323020 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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