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3-Acetoxy-4-(trimethylammonio)butanoate hydrochloride (1:1)

ChemSpider ID: 2341030
Molecular Formula: C₉H₁₈ClNO₄
Monoisotopic mass: 239.092438 Da
Systematic name

3-Acetoxy-4-(trimethylammonio)butanoate hydrochloride (1:1)
SMILES and InChIs

SMILES:

Cl.[O-]C(=O)CC(OC(=O)C)C[N+](C)(C)C Copied

Std. InChI:

InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H Copied

Std. InChIKey:

JATPLOXBFFRHDN-UHFFFAOYSA-N Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-4.149	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-3.55	ACD/LogD (pH 7.4):	-3.55
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	6	Polar Surface Area:	63.6 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Click to predict properties on the Chemicalize site

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