CAS 4255-62-3|4,4-dimethylcyclohexan-1-one|4,4-dimethylcyclohexan-1-one|1,1-Dimethyl-4-oxocyclohexane|4,4-Dimethylcyclohexan-1-one|4,4-Dimethylcyclohexanone|4,4-Dimethylcyclohexanone|4,4-二甲基环己酮

Molecular Formula

C₈H₁₄O

Molecular Mass

126.19616

Exact Mass

126.10446507

InChI

InChI=1S/C8H14O/c1-8(2)5-3-7(9)4-6-8/h3-6H2,1-2H3

InChIKey

PXQMSTLNSHMSJB-UHFFFAOYSA-N

Canonic Smiles

O=C1CCC(CC1)(C)C

Isomeric Smiles

C1(=O)CCC(CC1)(C)C

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.0752604

LogD (pH = 7.4)

2.0752604

Log P

2.0752604

Molar Refractivity

37.2711

Polarizability

14.80832

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

138166

Synonyms

4,4-Dimethylcyclohexan-1-one1,1-Dimethyl-4-oxocyclohexane4,4-Dimethylcyclohexanone4,4-Dimethylcyclohexanone4,4-二甲基环己酮

IUPAC name

4,4-dimethylcyclohexan-1-one

IUPAC Traditional name

4,4-dimethylcyclohexan-1-one

CAS Number

4255-62-3

MDL Number

MFCD00234965

PubChem SID

16203413924884647

Product Information

Storage Warning

IRRITANT

Highly Flammable/Irritant

TSCA Listed

false

否

MSDS Link

Download link

GHS Pictograms

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

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

Personal Protective Equipment

Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

UN Number

1325

European Hazard Symbols

Irritant (Xi)

Flammable (F)

Safety Statements

16-26

Hazard Class

4.1

Risk Statements

11-36

GHS Hazard statements

H228-H319

GHS Precautionary statements

P210-P305+P351+P338

RID/ADR

UN 1325 4.1/PG 2

GHS Signal Word

Danger

Packing Group

German water hazard class

Physical Property

No Data Available

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No Data Available

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Sigma Aldrich

663654

Packaging
1 g in glass bottle
250 mg in glass bottle

No Data Available

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Academic Data

PubChem

138166

Synonyms

4,4-Dimethylcyclohexan-1-one1,1-Dimethyl-4-oxocyclohexane4,4-Dimethylcyclohexanone4,4-Dimethylcyclohexanone4,4-二甲基环己酮

IUPAC name

4,4-dimethylcyclohexan-1-one

IUPAC Traditional name

4,4-dimethylcyclohexan-1-one

CAS Number

MDL Number

PubChem SID

663654

Packaging
1 g in glass bottle
250 mg in glass bottle

No Data Available

Click here to submit data

Product Information

Safety Information

Physical Property

Molecule

ID:68408