Chemical Properties of Butanoic acid, 2-(1-methylethyl)-2,3-bis[(trimethylsilyl)oxy]-, [2,3,5,7a-tetrahydro-1-[(trimethylsilyl)oxy]-1H-pyrrolizin-7-yl]methy l ester, [1R-[1«alpha»,7(2R*,3S*),7a«beta»]]- (CAS 71307-22-7)

InChI

InChI=1S/C24H49NO5Si3/c1-18(2)24(30-33(10,11)12,19(3)28-31(4,5)6)23(26)27-17-20-13-15-25-16-14-21(22(20)25)29-32(7,8)9/h13,18-19,21-22H,14-17H2,1-12H3

InChI Key

BNOZTCHGOQKVFR-UHFFFAOYSA-N

Formula

C24H49NO5Si3

SMILES

CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCC(O[Si](C)(C)C)C12)C(C)O[Si](C)(C)C

Molecular Weight¹

515.91

CAS

71307-22-7

Other Names

• Indicine pertrimethylsilyl ether
• Echinatine, triTMS

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7860		Relay (... Calculated Property
ΔfG°	-313.88	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-1225.13	kJ/mol	Relay (... Calculated Property
ΔvapH°	92.45	kJ/mol	Relay (... Calculated Property
IE	8.00	eV	Relay (... Calculated Property
log10WS	-3.15		Relay (... Calculated Property
logPoct/wat	5.250		Crippen Calculated Property
Pc	-59.75	kPa	Relay (... Calculated Property ⚠️
Inp	[2415.00; 2415.00]
Inp	2415.00		NIST
Inp	2415.00		NIST
Inp	2415.00		NIST
Tboil	636.67	K	Relay (... Calculated Property
Tc	846.53	K	Relay (... Calculated Property
Tfus	358.75	K	Relay (... Calculated Property
Vc	1.632	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 2-(1-methylethyl)-2,3-bis[(trimethylsilyl)oxy]-, [2,3,5,7a-tetrahydro-1-[(trimethylsilyl)oxy]-1H-pyrrolizin-7-yl]methy l ester, [1R-[1«alpha»,7(2R*,3S*),7a«beta»]]-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• NIST Webbook

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