4-[2,4-Bis(1,1-Dimethylpropyl)Phenoxy]Butanoic Acid

CAS: 50772-35-5 | C20H32O3

Loading 3D structure...

CAS Registry Number: 50772-35-5

Molecular Formula: C20H32O3

Molecular Mass: 320.47 g/mol

4-[2,4-Bis(1,1-Dimethylpropyl)Phenoxy]Butanoic Acid

Butanoic acid, 4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-

Butyric acid, 4-(2,4-di-tert-pentylphenoxy)-

4-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butanoic acid

2,4-Di-tert-amylphenoxybutyric acid

CCC(C)(C)c1ccc(OCCCC(=O)O)c(C(C)(C)CC)c1

InChI=1S/C20H32O3/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3,(H,21,22)

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	320.47 g/mol	CAS Common Chemistry
	320.473 g/mol	RDKit
	320.23514488399996 g/mol	RDKit
Canonical SMILES	O=C(O)CCCOC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC	CAS Common Chemistry
InChI	InChI=1S/C20H32O3/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3,(H,21,22)	CAS Common Chemistry
InChI Key	InChIKey=LZSDVFDKDUZVFK-UHFFFAOYSA-N	CAS Common Chemistry
Name	4-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butanoic acid	CAS Common Chemistry
Heavy Atom Count	23	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	9	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	46.53 Å²	RDKit
LogP	5.305400000000005	RDKit
Molar Refractivity	95.44080000000008	RDKit