3-[(2-13C)ethyl](1,3,5-13C3)pentan-3-ol|3-[(2-13C)ethyl](1,3,5-13C3)pentan-3-ol|Triethyl...

Molecular Formula

C₇H₁₆O

Molecular Mass

120.17195935

Exact Mass

120.13353448

InChI

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

InChIKey

XKIRHOWVQWCYBT-LGKVPWJVSA-N

Canonic Smiles

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

Isomeric Smiles

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

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

Commercial Catalog

Academic Data

IUPAC name

3-[(2-¹³C)ethyl](1,3,5-¹³C₃)pentan-3-ol

Synonyms

Triethylcarbinol-(ethyl-2-13C-pentanol-1,3,5-13C3)3-Ethyl-2-13C-3-pentanol-1,3,5-13C3

IUPAC Traditional name

3-[(2-¹³C)ethyl](1,3,5-¹³C₃)pentan-3-ol

MDL Number

MFCD20264892

PubChem SID

162230859

PubChem CID

71309931

GHS Pictograms

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

GHS Signal Word

Danger

European Hazard Symbols

Harmful (Xn)

Safety Statements

26-39

MSDS Link

Download link

GHS Precautionary statements

P261-P280-P305+P351+P338

GHS Hazard statements

H226-H302-H315-H318-H335

Risk Statements

10-22-37/38-41

German water hazard class

Product Information

Empirical Formula (Hill Notation)

13C4C3H16O

Purity

97% (CP)

Mol. Weight

mol wt 120.13 by atom % calculation

Isotopic Purity

99 atom % 13C

Physical Property

No Data Available

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No Data Available

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Sigma Aldrich

749028

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

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Commercial Catalog

Academic Data

IUPAC name

3-[(2-¹³C)ethyl](1,3,5-¹³C₃)pentan-3-ol

Synonyms

Triethylcarbinol-(ethyl-2-13C-pentanol-1,3,5-13C3)3-Ethyl-2-13C-3-pentanol-1,3,5-13C3

IUPAC Traditional name

3-[(2-¹³C)ethyl](1,3,5-¹³C₃)pentan-3-ol

MDL Number

MFCD20264892

PubChem SID

162230859

PubChem CID

71309931

Safety Information

Product Information

Empirical Formula (Hill Notation)

13C4C3H16O

Purity

97% (CP)

Mol. Weight

mol wt 120.13 by atom % calculation

Isotopic Purity

99 atom % 13C

Physical Property

Sigma Aldrich

749028

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

Molecule

ID:136589