CAS 565-62-8|3-甲基-3-戊烯-2-酮, (E)+(Z)|(3E)-3-methylpent-3-en-2-one|3-Methyl-3-penten-2-one, (E)+(Z)|(3E)-3-methylpent-3-en-2-one|3-Methyl-3-penten-2-one|3-Methyl-4-oxopent-2-ene|3-methylpent-3-en...

Molecular Formula

C₆H₁₀O

Molecular Mass

98.143

Exact Mass

98.07316494

InChI

InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3

InChIKey

ZAMCMCQRTZKGDX-UHFFFAOYSA-N

Canonic Smiles

C/C=C(/C(=O)C)\C

Isomeric Smiles

O=C(C)/C(=C/C)/C

JChem

Acid pKa

19.731564

H Acceptors

H Donor

LogD (pH = 5.5)

1.6447583

LogD (pH = 7.4)

1.6447583

Log P

1.6447583

Molar Refractivity

30.8731

Polarizability

11.614851

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

5364579

IUPAC Traditional name

(3E)-3-methylpent-3-en-2-one 3-methylpent-3-en-2-one

Synonyms

3-Methyl-3-penten-2-one, (E)+(Z)3-甲基-3-戊烯-2-酮, (E)+(Z)3-Methyl-3-penten-2-one3-Methyl-4-oxopent-2-ene3-甲基-3-戊烯-2-酮3-Methylpent-3-en-2-one

IUPAC name

(3E)-3-methylpent-3-en-2-one 3-methylpent-3-en-2-one

MDL Number

MFCD00151839

PubChem SID

16203911024885844

Beilstein Number

1719967

Storage Warning

Flammable/Irritant/Air Sensitive/Store under Argon

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

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

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

H226-H315-H319-H335

26-36

26-37

UN 1224 3/PG 3

1224

UN1224

P261-P305+P351+P338

P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Physical Property

Product Information

C6H10O

≥90% (GC)

95%

technical

No Data Available

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No Data Available

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Apollo Scientific

OR0641

Mixture E/Z isomers

Sigma Aldrich

68567

Packaging
10 mL in glass bottle

No Data Available

Click here to submit data

Academic Data

PubChem

5364579

IUPAC Traditional name

(3E)-3-methylpent-3-en-2-one 3-methylpent-3-en-2-one

Synonyms

3-Methyl-3-penten-2-one, (E)+(Z)3-甲基-3-戊烯-2-酮, (E)+(Z)3-Methyl-3-penten-2-one3-Methyl-4-oxopent-2-ene3-甲基-3-戊烯-2-酮3-Methylpent-3-en-2-one

IUPAC name

(3E)-3-methylpent-3-en-2-one 3-methylpent-3-en-2-one

MDL Number

PubChem SID

Beilstein Number

OR0641

Mixture E/Z isomers

Sigma Aldrich

68567

Packaging
10 mL in glass bottle

No Data Available

Click here to submit data

Safety Information

Physical Property

Product Information

C6H10O

≥90% (GC)

95%

technical

Irritant (Xi)

Melting Point

-70°C

Molecule

ID:74191