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butanedioate acetate

ChemSpider ID: 10626985
Molecular Formula: C₆H₇O₆
Monoisotopic mass: 175.025909 Da
Systematic name

butanedioate acetate
SMILES and InChIs

SMILES:

O=C([O-])C.[O-]C(=O)CCC([O-])=O Copied

Std. InChI:

InChI=1S/C4H6O4.C2H4O2/c5-3(6)1-2-4(7)8;1-2(3)4/h1-2H2,(H,5,6)(H,7,8);1H3,(H,3,4)/p-3 Copied

Std. InChIKey:

IYKJEILNJZQJPU-UHFFFAOYSA-K 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:		# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
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:	6	#H bond donors:	3
#Freely Rotating Bonds:	3	Polar Surface Area:	120.39 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	200.8 °C	Enthalpy of Vaporization:	69.57 kJ/mol
Boiling Point:	385 °C at 760 mmHg	Vapour Pressure:	5.39E-07 mmHg at 25°C

Click to predict properties on the Chemicalize site

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