CAS 14035-33-7|3',5'-Bis(tert-butyl)-4'-hydroxyacetophenone|1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one|1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone|1-[3,5-Bis(tert-butyl)-4-hydroxyphenyl]etha...

General Information

Structure

Molecular Formula

C₁₆H₂₄O₂

Molecular Mass

248.36056

Exact Mass

248.17763001

Charge

InChI

InChI=1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3

InChIKey

WGJPGMJLARWHRK-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

Isomeric Smiles

O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C

Calculated Properties

JChem

Acid pKa

9.058288

H Acceptors

H Donor

LogD (pH = 5.5)

4.3173213

LogD (pH = 7.4)

4.3080645

Log P

4.3174405

Molar Refractivity

75.7735

Polarizability

29.250805

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

3',5'-Bis(tert-butyl)-4'-hydroxyacetophenone1-[3,5-Bis(tert-butyl)-4-hydroxyphenyl]ethan-1-one4-Acetyl-2,6-bis(tert-butyl)phenol1-[3,5-di(tert-butyl)-4-hydroxyphenyl]ethan-1-one3',5'-Di-tert-butyl-4'-hydroxyacetophenone3',5'-二叔丁基-4-羟基苯乙酮1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone

IUPAC name

1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one

IUPAC Traditional name

1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

26-37

否

36/37/38

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

H315-H319-H335

Irritant (Xi)

Physical Property

146-147°C

Product Information

97%

98%

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

暂无数据

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one

IUPAC Traditional name

1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Safety Information

Storage Warning

Irritant

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

26-37

否

36/37/38

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

H315-H319-H335

Irritant (Xi)

Physical Property

146-147°C

Product Information

97%

98%

Molecule

ID:79473