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Inherent Properties, Identifiers and References
ChemSpider ID: 2015275
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 2-methylbutan-2-olate
SMILES: [Na+].[O-]C(C)(C)CC
InChI: InChI=1/C5H11O.Na/c1-4-5(2,3)6;/h4H2,1-3H3;/q-1;+1
InChIKey: CGRKYEALWSRNJS-UHFFFAOYAC
Associated Data Sources and Commercial Suppliers
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User Data

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

14593-46-5 [RN]

238-369-4

Sodium te​rt-amylate

Sodium te​rt-pentox​ide

Sodium te​rt-pentyl​ate

Database ID(s)

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(Details...) Predicted Properties
LogP: ACD/LogP: 1.04
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.04 ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 5.5): 3.64 ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 5.5): 87.73 ACD/KOC (pH 7.4): 87.73
#H bond acceptors: 1 #H bond donors: 1
#Freely Rotating Bonds: 2 Polar Surface Area: 20.23 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 21.1 °C Enthalpy of Vaporization: 39.77 kJ/mol
Boiling Point: 102 °C at 760 mmHg Vapour Pressure: 19.2 mmHg at 25°C
(Details...) Feedback
DateSeverityStatusFeedback
6/2/2008 1:50:04 PMHighDeprecatePlease deprecate - incorrect way to show a charged structure
Verdict: Acknowledged for deprecation