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13156-04-2

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Basic Information
CAS No.: 13156-04-2
Name: 1-tert-Butylazetidin-3-ol
Article Data: 14
Molecular Structure:
Molecular Structure of 13156-04-2 (1-tert-Butylazetidin-3-ol)
Formula: C7H15NO
Molecular Weight: 129.202
Synonyms: 3-Azetidinol,1-tert-butyl- (8CI);1-tert-Butyl-3-azetidinol;1-tert-Butyl-3-hydroxyazetidine;N-tert-Butyl-3-azetidinol;NSC 148268;
Density: 1.031 g/cm3
Melting Point: 45-46 °C
Boiling Point: 169.2 °C at 760 mmHg
Flash Point: 31.9 °C
PSA: 23.47000
LogP: 0.39930
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Specification

The IUPAC name of 1-tert-Butylazetidin-3-ol is 1-tert-butylazetidin-3-ol. With the CAS registry number 13156-04-2, it is also named as 3-Azetidinol,1-(1,1-dimethylethyl)-. In addition, its molecular formula is C7H15NO and molecular weight is 129.20.

The other characteristics of 1-tert-Butylazetidin-3-ol can be summarized as: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 12.47 Å2; (7)Index of Refraction: 1.505; (8)Molar Refractivity: 37.18 cm3; (9)Molar Volume: 125.2 cm3; (10)Polarizability: 14.74×10-24cm3; (11)Surface Tension: 41.6 dyne/cm; (12)Density: 1.031 g/cm3; (13)Flash Point: 31.9 °C; (14)Enthalpy of Vaporization: 47.23 kJ/mol; (15)Boiling Point: 169.2 °C at 760 mmHg; (16)Vapour Pressure: 0.507 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: OC1CN(C(C)(C)C)C1
(2)InChI: InChI=1/C7H15NO/c1-7(2,3)8-4-6(9)5-8/h6,9H,4-5H2,1-3H3
(3)InChIKey: SSQMTFZAUDZFTK-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H15NO/c1-7(2,3)8-4-6(9)5-8/h6,9H,4-5H2,1-3H3
(5)Std. InChIKey: SSQMTFZAUDZFTK-UHFFFAOYSA-N