CAS 2040-07-5|1-(2,4,5-trimethylphenyl)ethan-1-one|1-(2,4,5-Trimethylphenyl)ethanone|1-(2,4,5-trimethylphenyl)ethan-1-one|1-(2,4,5-trimethylphenyl)ethanone|2′,4′,5′-Trimethylacetophenone|2′,4′,5...

Molecular Formula

C₁₁H₁₄O

Molecular Mass

162.22826

Exact Mass

162.10446507

InChI

InChI=1S/C11H14O/c1-7-5-9(3)11(10(4)12)6-8(7)2/h5-6H,1-4H3

InChIKey

GENBEGZNCBFHSU-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(C(=O)C)c(cc1C)C

Isomeric Smiles

c1(cc(c(cc1C)C)C)C(=O)C

JChem

Acid pKa

16.360687

H Acceptors

H Donor

LogD (pH = 5.5)

3.0711575

LogD (pH = 7.4)

3.0711575

Log P

3.0711575

Molar Refractivity

51.5844

Polarizability

19.371988

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

74878

IUPAC name

1-(2,4,5-trimethylphenyl)ethan-1-one

Synonyms

1-(2,4,5-Trimethylphenyl)ethanone1-(2,4,5-trimethylphenyl)ethan-1-one2′,4′,5′-Trimethylacetophenone2′,4′,5′-三甲基苯乙酮2',4',5'-三甲基苯乙酮2',4',5'-Trimethylacetophenone

IUPAC Traditional name

1-(2,4,5-trimethylphenyl)ethanone

MDL Number

CAS Number

PubChem SID

Beilstein Number

Storage Warning

IRRITANT

MSDS Link

Download link

TSCA Listed

false

否

GHS Hazard statements

H226

Risk Statements

Safety Statements

16-26-36

UN Number

1993

Hazard Class

GHS Signal Word

Warning

GHS Pictograms

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

German water hazard class

RID/ADR

UN 1993 3/PG 3

Packing Group

Personal Protective Equipment

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

Physical Property

No Data Available

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Academic Data

PubChem

74878

IUPAC name

1-(2,4,5-trimethylphenyl)ethan-1-one

Synonyms

1-(2,4,5-Trimethylphenyl)ethanone1-(2,4,5-trimethylphenyl)ethan-1-one2′,4′,5′-Trimethylacetophenone2′,4′,5′-三甲基苯乙酮2',4',5'-三甲基苯乙酮2',4',5'-Trimethylacetophenone

IUPAC Traditional name

1-(2,4,5-trimethylphenyl)ethanone

MDL Number

CAS Number

PubChem SID

Beilstein Number

No Data Available

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Safety Information

Product Information

Physical Property

Molecule

ID:34685