3-[(1,2-13C2)ethyl](1,2,4,5-13C4)pentan-3-ol|3-Ethyl-13C2-3-pentanol-1,2,4,5-13C4|3-[(1,2-13C2)ethy...

General Information

Structure

Molecular Formula

C₇H₁₆O

Molecular Mass

122.15726903

Exact Mass

122.14024416

Charge

InChI

InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1

InChIKey

XKIRHOWVQWCYBT-IDEBNGHGSA-N

Canonic Smiles

[13CH3][13CH2]C([13CH2][13CH3])([13CH2][13CH3])O

Isomeric Smiles

[13CH3][13CH2]C([13CH2][13CH3])([13CH2][13CH3])O

Calculated Properties

JChem

Acid pKa

19.555763

H Acceptors

H Donor

LogD (pH = 5.5)

2.1029496

LogD (pH = 7.4)

2.1029499

Log P

2.1029499

Molar Refractivity

35.6389

Polarizability

14.24668

Polar Surface Area

20.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-[(1,2-¹³C₂)ethyl](1,2,4,5-¹³C₄)pentan-3-ol

Synonyms

3-Ethyl-13C2-3-pentanol-1,2,4,5-13C4

IUPAC Traditional name

3-[(1,2-¹³C₂)ethyl](1,2,4,5-¹³C₄)pentan-3-ol

Names and Identifiers

Registration numbers

MDL Number

MFCD19686995

PubChem CID

71309823

PubChem SID

162230721

Registration numbers

Properties

Product Information

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 122.10 by atom % calculation

Purity

97% (CP)

Linear Formula

(13C2H5)3COH

Safety Information

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

739510

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• Synonyms

• IUPAC Traditional name

Registration numbers

• MDL Number

• PubChem CID

• PubChem SID

Properties

• Product Information

• Physical Property

• Safety Information

• Sigma Aldrich

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Commercial Catalog

Academic Data

IUPAC name

3-[(1,2-¹³C₂)ethyl](1,2,4,5-¹³C₄)pentan-3-ol

Synonyms

3-Ethyl-13C2-3-pentanol-1,2,4,5-13C4

IUPAC Traditional name

3-[(1,2-¹³C₂)ethyl](1,2,4,5-¹³C₄)pentan-3-ol

MDL Number

PubChem CID

PubChem SID

739510

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Product Information

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 122.10 by atom % calculation

Purity

97% (CP)

Linear Formula

(13C2H5)3COH

Physical Property

Safety Information

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

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

Risk Statements

10-37/38-41

European Hazard Symbols

Irritant (Xi)

Safety Statements

26-39

German water hazard class

MSDS Link

Download link

GHS Hazard statements

H226-H302-H315-H318-H335

GHS Precautionary statements

P261-P280-P305+P351+P338

GHS Signal Word

Danger

Molecule

ID:136451