Hexadecyl 3,5-Di-tert-butyl-4-hydroxybenzoate

Inquiry

Molecular Formula:

C31H54O3

Molecular Weight:

474.76

CAS Number:

67845-93-6

Catalog Number:

67845-93-6

Product Information

Molecular Formula:

C31H54O3

Molecular Weight:

474.76

Description

Hexadecyl 3,5-Di-tert-butyl-4-hydroxybenzoate (CAS# 67845-93-6) is a useful research chemical.

Synonyms

3,5-ditert-butyl-4-hydroxybenzoic acid hexadecyl ester; hexadecyl 3,5-ditert-butyl-4-hydroxybenzoate

IUPAC Name

hexadecyl 3,5-ditert-butyl-4-hydroxybenzoate

Canonical SMILES

CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30(2,3)4)28(32)27(24-25)31(5,6)7/h23-24,32H,8-22H2,1-7H3

InChI Key

NZYMWGXNIUZYRC-UHFFFAOYSA-N

Boiling Point

539.2 °C at 760 mmHg

Melting Point

63 °C

Purity

> 98.0 % (GC)

Density

0.936 g/cm³

Appearance

White to almost white powder to crystal

LogP

9.62530

Safety Information

Hazards

H413:
May cause long-lasting harmful effects to aquatic life.

Precautionary Statement

P273:
Avoid release to the environment.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3

12.5

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

474.40729558 g/mol

Monoisotopic Mass

474.40729558 g/mol

Topological Polar Surface Area

46.5Å²

Heavy Atom Count

Formal Charge

Complexity

504

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

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Literatures

PMID	Publication Date	Title	Journal
5011	1975-03-01	[A case of acute tobacco poisoning by enema]	Annales de l'anesthesiologie francaise

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The dilution calculator equation

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