-
Name
TERT-BUTYL 2-(TERT-BUTOXYCARBONYLAMINO)-6-(METHYLSULFONYLOXY)HEXANOATE
- EINECS
- CAS No. 878905-11-4
- Article Data2
- CAS DataBase
- Density 1.134 g/cm3
- Solubility
- Melting Point
- Formula C16H31NO7S
- Boiling Point 512.5 °C at 760 mmHg
- Molecular Weight 381.491
- Flash Point 263.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Norleucine, N-[(1,1-dimethylethoxy)carbonyl]-6-[(methylsulfonyl)oxy]-, 1,1-dimethylethyl ester;
- PSA 116.38000
- LogP 3.83960
tert-Butyl 2-(tert-butoxycarbonylamino)-6-(methylsulfonyloxy)hexanoate Specification
The tert-Butyl 2-(tert-butoxycarbonylamino)-6-(methylsulfonyloxy)hexanoate, with the CAS registry number 878905-11-4, is also known as Norleucine, N-[(1,1-dimethylethoxy)carbonyl]-6-[(methylsulfonyl)oxy]-, 1,1-dimethylethyl ester. This chemical's molecular formula is C16H31NO7S and molecular weight is 381.48. Its systematic name is called tert-butyl 2-(tert-butoxycarbonylamino)-6-methylsulfonyloxy-hexanoate.
Physical properties of tert-Butyl 2-(tert-butoxycarbonylamino)-6-(methylsulfonyloxy)hexanoate: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)#H bond acceptors: 8; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 12; (8)Polar Surface Area: 116.38 Å2; (9)Index of Refraction: 1.471; (10)Molar Refractivity: 94.04 cm3; (11)Molar Volume: 336.2 cm3; (12)Surface Tension: 38.2 dyne/cm; (13)Density: 1.134 g/cm3; (14)Flash Point: 263.8 °C; (15)Enthalpy of Vaporization: 78.38 kJ/mol; (16)Boiling Point: 512.5 °C at 760 mmHg; (17)Vapour Pressure: 1.28E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)C(CCCCOS(=O)(=O)C)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C16H31NO7S/c1-15(2,3)23-13(18)12(17-14(19)24-16(4,5)6)10-8-9-11-22-25(7,20)21/h12H,8-11H2,1-7H3,(H,17,19)
(3)InChIKey: FMTHTICAZFPPEY-UHFFFAOYAT
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