CAS 590-50-1|4,4-Dimethylpentan-2-one 98%|Methyl neopentyl ketone|4,4-dimethylpentan-2-one|2-pentanone, 4,4-dimethyl-|4,4-DIMETHYL-2-PENTANONE|4,4-二甲基-2-戊酮|甲基新戊酮|4,4-Dimethyl-2-pentanone

Molecular Formula

C₇H₁₄O

Molecular Mass

114.18546

Exact Mass

114.10446507

InChI

InChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3

InChIKey

AZASWMGVGQEVCS-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

JChem

Acid pKa

19.579859

H Acceptors

H Donor

LogD (pH = 5.5)

1.8384506

LogD (pH = 7.4)

1.8384506

Log P

1.8384506

Molar Refractivity

34.4464

Polarizability

13.697401

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

11546

Synonyms

4,4-Dimethylpentan-2-one 98%Methyl neopentyl ketone4,4-DIMETHYL-2-PENTANONE4,4-Dimethyl-2-pentanone4,4-二甲基-2-戊酮甲基新戊酮

IUPAC name

4,4-dimethylpentan-2-one

IUPAC Traditional name

2-pentanone, 4,4-dimethyl-

MDL Number

MFCD00008854

PubChem SID

16203923224848298

Storage Warning

Highly Flammable

European Hazard Symbols

Irritant (Xi)

Flammable (F)

Safety Statements

S:20-25-26-37/39

16-29-33

MSDS Link

Download link

Risk Statements

R:36/37/38

GHS Precautionary statements

P210

GHS Hazard statements

H225

Personal Protective Equipment

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

Hazard Class

UN Number

1224

RID/ADR

UN 1224 3/PG 2

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

GHS Signal Word

Danger

Packing Group

German water hazard class

Physical Property

Product Information

Certificate of Analysis

Download link

Purity

99%

Linear Formula

(CH3)3CCH2COCH3

No Data Available

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No Data Available

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MP Biomedicals

05211654

MP Biomedicals Rare Chemical collection

Sigma Aldrich

136875

Packaging
5, 25 g in glass bottle

No Data Available

Click here to submit data

Academic Data

PubChem

11546

Synonyms

4,4-Dimethylpentan-2-one 98%Methyl neopentyl ketone4,4-DIMETHYL-2-PENTANONE4,4-Dimethyl-2-pentanone4,4-二甲基-2-戊酮甲基新戊酮

IUPAC name

4,4-dimethylpentan-2-one

IUPAC Traditional name

2-pentanone, 4,4-dimethyl-

MDL Number

MFCD00008854

PubChem SID

16203923224848298

Safety Information

Physical Property

Product Information

Certificate of Analysis

Download link

Purity

99%

Linear Formula

(CH3)3CCH2COCH3

MP Biomedicals

05211654

MP Biomedicals Rare Chemical collection

Sigma Aldrich

136875

Packaging
5, 25 g in glass bottle

No Data Available

Click here to submit data

Molecule

ID:74313