CAS 98-54-4 4-tert-Butylphenol, Zone Refined (number of passes:19)

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Pressure & Heat Sensitive Recording Materials

4-tert-Butylphenol, Zone Refined (number of passes:19)

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Catalog Number

ACM98544-1

Product Name

4-tert-Butylphenol, Zone Refined (number of passes:19)

Structure

CAS

98-54-4

Category

Pressure & Heat Sensitive Recording Materials

Description

Crystals or practically white flakes. Has a disinfectant-like odor. May float or sink in water. Insoluble in water. (NTP, 1992);DryPowder; Liquid; OtherSolid; PelletsLargeCrystals; PelletsLargeCrystals, Liquid;Solid;WHITE HYGROSCOPIC FLAKES.;White needle-like crystals, phenolic odour;Crystals or white flakes with disinfectant-type odor.

IUPAC Name

4-tert-butylphenol

Molecular Weight

150.22g/mol

Molecular Formula

C10H14O;HOC6H4C(CH3)3;C10H14O

Canonical SMILES

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

InChI

InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

InChI Key

QHPQWRBYOIRBIT-UHFFFAOYSA-N

Boiling Point

463.1 °F at 760 mm Hg (NTP, 1992);237.0 °C;239 °C;237 °C;463.1°F

Melting Point

214 °F (NTP, 1992);98.0 °C;Mp 99 °;98 °C;99°C;98 °C;214°F

Flash Point

235 °F (NTP, 1992);113 °C (235 °F) - closed cup;115 °C o.c.;235°F

Density

0.908 at 176 °F (NTP, 1992);1.037 at 25 °C;0.9 g/cm³;0.908

Solubility

Insoluble (NTP, 1992);0.00 M;0.58 mg/mL at 25 °C;In water, 580 mg/L at 25 °C;In water, 610 mg/L at 25 deg (OECD Guideline 105);In water, 607.2 mg/L at 25 °C (pH 6-7) National Standard ASTM E 1148 - 02, which is similar to OECD Guideline No. 105);Soluble in ethanol, ether, chloroform, alkalis;0.58 mg/mL at 25 °C;Solubility in water: none;insoluble in water; soluble in ethanol; soluble in ether;moderately soluble (in ethanol)

Color/Form

Needles from water;Needles from lignin;White crystals;Crystals, needles, or practically white flakes

Complexity

115

Covalently-Bonded Unit Count

EC Number

202-679-0

Exact Mass

150.104465g/mol

Formal Charge

Heat of Vaporization

67.9 kJ/mol

Heavy Atom Count

ICSC Number

0637

Log P

3.31 (LogP);3.31;log Kow = 3.31;3.31;2.4/3.4

MeSH Entry Terms

4-(t-butyl)phenol;4-tert-butylphenol;4-tertiary-butylphenol;butylphen;p-tert-butylphenol;para-tertiary-butylphenol

Monoisotopic Mass

150.104465g/mol

NSC Number

3697

Odor

Distinctive odor

Other Experimental

Volatile with steam;Density: 0.908 g/cu cm at 80 °C;Vapor Pressure: 0.00375 mm Hg at 20 °C;Henry's Law constant = 1.19X10-6 atm-cu m/mole at 25 °C;Hydroxyl radical reaction rate constant = 4.1X10-11 cu-cm/molc sec at 25 °C (est)

Refractive Index

Refractive Index: 1.4787 at 114 °C

Rotatable Bond Count

RTECS Number

SJ8925000

Stability

Stable under recommended storage conditions.

UNII

O81VMW36CV

UN Number

2430;2430

Vapor Density