P-Tert-Amylphenol Sodium Salt

Synopsis, Chemistry

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Also known as: 31366-95-7, P-tert-amylphenol sodium salt, Sodium 4-(2-methylbutan-2-yl)phenolate, 4-(1,1-dimethylpropyl)phenol sodium salt, Phenol, 4-(1,1-dimethylpropyl)-, sodium salt, Olb88wk93s

Molecular Formula

C₁₁H₁₅NaO

Molecular Weight

186.23 g/mol

InChI Key

QZIINTXQNXZHLR-UHFFFAOYSA-M

FDA UNII

OLB88WK93S

1 2D Structure

P-Tert-Amylphenol Sodium Salt

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-(2-methylbutan-2-yl)phenolate

2.1.2 InChI

InChI=1S/C11H16O.Na/c1-4-11(2,3)9-5-7-10(12)8-6-9;/h5-8,12H,4H2,1-3H3;/q;+1/p-1

2.1.3 InChI Key

QZIINTXQNXZHLR-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCC(C)(C)C1=CC=C(C=C1)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

OLB88WK93S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 31366-95-7

2. P-tert-amylphenol Sodium Salt

3. Sodium 4-(2-methylbutan-2-yl)phenolate

4. 4-(1,1-dimethylpropyl)phenol Sodium Salt

5. Phenol, 4-(1,1-dimethylpropyl)-, Sodium Salt

6. Olb88wk93s

7. Sodium;4-(2-methylbutan-2-yl)phenolate

8. Caswell No. 050b

9. Phenol, 4-(1,1-dimethylpropyl)-, Sodium Salt (1:1)

10. Sodium P-tert-amylphenate

11. Sodium 4-tert-amylphenate

12. Sodium P-tert-amylphenolate

13. P-tert-amylphenol, Sodium Salt

14. Einecs 250-595-8

15. Unii-olb88wk93s

16. Epa Pesticide Chemical Code 064112

17. Schembl2810975

18. Dtxsid7035725

19. Sodium 4-tert-amylphenoxide

20. J278.100j

21. Sodium 4-(2-methylbutan-2-yl)benzen-1-olate

22. Sodium 4-(2-methyl-2-butanyl)phenolate

23. Q27285718

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₅NaO
Molecular Weight	186.23 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	186.10205938 g/mol
Monoisotopic Mass	186.10205938 g/mol
Topological Polar Surface Area	23.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	137
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2