-
Name
4-ACETYL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- EINECS
- CAS No. 206989-61-9
- Article Data27
- CAS DataBase
- Density 1.053 g/cm3
- Solubility
- Melting Point
- Formula C12H21NO3
- Boiling Point 312.365 °C at 760 mmHg
- Molecular Weight 227.304
- Flash Point 142.714 °C
- Transport Information
- Appearance
- Safety 45
- Risk Codes 25
-
Molecular Structure
- Hazard Symbols T
- Synonyms 1-Tert-Butoxycarbonyl-4-acetylpiperidine;N-Boc-4-acetylpiperidine;4-Acetylpiperidine-1-carboxylic acid tert-butyl ester;
- PSA 46.61000
- LogP 2.16040
Tert-Butyl 4-acetylpiperidine-1-carboxylate Specification
The Tert-Butyl 4-acetylpiperidine-1-carboxylate, with CAS registry number 206989-61-9, has the systematic name of tert-butyl 4-acetylpiperidine-1-carboxylate. Besides this, it is also called 4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester. And the chemical formula of this chemical is C12H21NO3.
Physical properties of Tert-Butyl 4-acetylpiperidine-1-carboxylate: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 162; (8)ACD/KOC (pH 7.4): 162; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 60.645 cm3; (15)Molar Volume: 215.948 cm3; (16)Polarizability: 24.042×10-24cm3; (17)Surface Tension: 36.934 dyne/cm; (18)Density: 1.053 g/cm3; (19)Flash Point: 142.714 °C; (20)Enthalpy of Vaporization: 55.336 kJ/mol; (21)Boiling Point: 312.365 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)C1CCN(CC1)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C12H21NO3/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
(3)InChIKey: HNVBBNZWMSTMAZ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C12H21NO3/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
(5)Std. InChIKey: HNVBBNZWMSTMAZ-UHFFFAOYSA-N
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