InChI=1/C5H11O.Na/c1-5(2)3-4-6;/h5H,3-4H2,1-2H3;/q-1;+1

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Inherent Properties, Identifiers and References

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ChemSpider ID:	15358961
Empirical Formula:	C₅H₁₁NaO
Molecular Weight:	110.13
Nominal Mass:	110 Da
Average Mass:	110.13 Da
Monoisotopic Mass:	110.07076 Da

Quick Links: Permalink Similar Isomers

Systematic Name:

sodium 3-methylbutan-1-olate

SMILES:

[Na+].CC(C)CC[O-]

InChI:

InChI=1/C5H11O.Na/c1-5(2)3-4-6;/h5H,3-4H2,1-2H3;/q-1;+1

InChIKey:

ZJVAANZDGCUXLB-UHFFFAOYAW

Details...

Associated Data Sources and Commercial Suppliers

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Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
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Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

(Details...)

Predicted Properties

LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	23.06 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

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