ethyl 3-(azetidin-1-yl)propanoate

• ChemBase ID: 145104
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 7730-42-9
• MDL Number: MFCD00013329
• Beilstein Number: 1307497
• PubChem SID: 24847212; 24859354; 162239314
• PubChem CID: 82181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.294031
• LogD (pH = 7.4): -0.52069265
• Log P: 0.29630232
• Molar Refractivity: 43.1862 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-87 °C/12 mmHg(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 0.965 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441; n20/D 1.441(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C8H15NO2

DETAILS

Sigma Aldrich - 323020

Packaging
100 mg in glass bottle