CAS 1173023-77-2|tert-Amyl-13C3 methyl ether|2-methoxy-2-(13C)methyl(1,4-13C2)butane|2-methoxy-2-(13C)methyl(1,4-1</...

Molecular Formula

C₆H₁₄O

Molecular Mass

105.15272451

Exact Mass

105.11452958

InChI

InChI=1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3/i1+1,2+1,3+1

InChIKey

HVZJRWJGKQPSFL-VMIGTVKRSA-N

Canonic Smiles

[13CH3]CC(OC)([13CH3])[13CH3]

Isomeric Smiles

COC([13CH3])([13CH3])C[13CH3]

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.7010314

LogD (pH = 7.4)

1.7010314

Log P

1.7010314

Molar Refractivity

31.3421

Polarizability

12.476034

Polar Surface Area

9.23

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

tert-Amyl-13C3 methyl ether叔戊基-13C3 甲酯

IUPAC Traditional name

2-methoxy-2-(¹³C)methyl(1,4-¹³C₂)butane

IUPAC name

2-methoxy-2-(¹³C)methyl(1,4-¹³C₂)butane

CAS Number

MDL Number

PubChem CID

PubChem SID

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

MSDS Link

Download link

GHS Precautionary statements

P210-P261

Hazard Class

Packing Group

European Hazard Symbols

Flammable (F)

Harmful (Xn)

Safety Statements

9-16-23-33

Risk Statements

11-22-67

German water hazard class

UN Number

3271

GHS Hazard statements

H225-H302-H336

RID/ADR

UN 3271 3/PG 2

GHS Signal Word

Danger

Product Information

Mol. Weight

mol wt 105.13 by atom % calculation

Isotopic Purity

99 atom % 13C

Purity

97% (CP)

Empirical Formula (Hill Notation)

13C3C3H14O

Physical Property

No Data Available

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No Data Available

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Sigma Aldrich

632376

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

Synonyms

tert-Amyl-13C3 methyl ether叔戊基-13C3 甲酯

IUPAC Traditional name

2-methoxy-2-(¹³C)methyl(1,4-¹³C₂)butane

IUPAC name

2-methoxy-2-(¹³C)methyl(1,4-¹³C₂)butane

CAS Number

MDL Number

PubChem CID

PubChem SID

632376

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

Safety Information

Product Information

Mol. Weight

mol wt 105.13 by atom % calculation

Isotopic Purity

99 atom % 13C

Purity

97% (CP)

Empirical Formula (Hill Notation)

13C3C3H14O

Physical Property

Molecule

ID:134815