1-(2-Ethoxycarbonylethyl)azetidine - ≥97% , CAS No.7730-42-9

CAS: 7730-42-9 Cat. No.: E119376 Formula: C₈H₁₅NO₂ Molecular Weight: 157.21 Beilstein Registry Number: 1307497 EC Number: 621-595-9

GRADE & PURITY ≥97%

Synonyms

ethyl 3-(azetidin-1-yl)propanoate|7730-42-9|Ethyl 3-(azetidin-1-yl)propionate|1-(2-Carbethoxyethyl)azetidine|ethyl 3-azetidin-1-ylpropanoate|1-Azetidinepropanoic acid, ethyl ester|MFCD00013329|Ethyl 3-(1-azetidinyl)propionate|Ethyl3-(azetidin-1-yl)propano

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

ethyl 3-(azetidin-1-yl)propanoate | 7730-42-9 | Ethyl 3-(azetidin-1-yl)propionate | 1-(2-Carbethoxyethyl)azetidine | ethyl 3-azetidin-1-ylpropanoate | 1-Azetidinepropanoic acid, ethyl ester | MFCD00013329 | Ethyl 3-(1-azetidinyl)propionate | Ethyl3-(azetidin-1-yl)propano

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Canonical Smiles

CCOC(=O)CCN1CCC1

IUPAC Name

ethyl 3-(azetidin-1-yl)propanoate

InChIKey

JHEBCRMYKMBVBX-UHFFFAOYSA-N

INCHI

1S/C8H15NO2/c1-2-11-8(10)4-7-9-5-3-6-9/h2-7H2,1H3

Isomeric SMILES

CCOC(=O)CCN1CCC1

WGK Germany

2

Molecular Weight

157.21

Beilstein

1307497

Reaxy-Rn

1307497

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1307497&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azetidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azetidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azetidines
• Alternative Parents: Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Amino acid or derivatives - Azetidine - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azetidines. These are organic compounds containing a saturated four-member heterocycle where one nitrogen atom replaces a carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Refractive Index: n20/D 1.441(lit.)
• Flash Point(°F): 176 °F
• Flash Point(°C): 80 °C
• Boil Point(°C): 86-87°C/12mmHg
• Molecular Weight: 157.210 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 157.11 Da
• Monoisotopic Mass: 157.11 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1