CAS 78-39-7|原醋酸三乙酯|1,1,1-triethoxyethane|Orthoacetic acid triethyl ester|Triethyl orthoacetate|ethane, 1,1,1-triethoxy-|ETHYL ORTHOACETATE|triethyl orthoacetate|Ethyl orthoacetate|1,1,1-trieth...

General Information

Structure

Molecular Formula

C₈H₁₈O₃

Molecular Mass

162.22672

Exact Mass

162.12559444

Charge

InChI

InChI=1S/C8H18O3/c1-5-9-8(4,10-6-2)11-7-3/h5-7H2,1-4H3

InChIKey

NDQXKKFRNOPRDW-UHFFFAOYSA-N

Canonic Smiles

CCOC(OCC)(OCC)C

Isomeric Smiles

CCOC(C)(OCC)OCC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.0645168

LogD (pH = 7.4)

2.0645168

Log P

2.0645168

Molar Refractivity

44.4342

Polarizability

17.554483

Polar Surface Area

27.69

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

原醋酸三乙酯Orthoacetic acid triethyl esterTriethyl orthoacetateETHYL ORTHOACETATEEthyl orthoacetate1,1,1-triethoxyethane1,1,1-Triethoxyethane原乙酸三乙酯1,1,1-三乙氧基乙烷

IUPAC name

1,1,1-triethoxyethane

IUPAC Traditional name

ethane, 1,1,1-triethoxy- triethyl orthoacetate

Names and Identifiers

Registration numbers

EC Number

201-112-4

CAS Number

78-39-7

PubChem CID

66221

PubChem SID

1620946572490034124886849

MDL Number

MFCD00009223

Beilstein Number

506201

Registration numbers

Properties

Safety Information

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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

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

T60402

Packaging
100, 500 mL in glass bottle
2 L in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• Under mild acid catalysis, reacts with ethynyl alcohols to give allenic esters, which can be conjugated over alumina. For examples, see: Org. Synth. Coll., 8, 251 (1993):

• The products with allylic alcohols undergo Claisen allyl ether rearrangement, with addition of a 2-carbon unit and repositioning of the double bond: J. Am. Chem. Soc., 92, 741 (1970); Tetrahedron Lett., 21, 1285 (1980):

• Reaction with BF₃ etherate gives the moderately stable selective alkylating agent, methyl diethoxycarbenium tetrafluoroborate: Synth. Commun., 19, 2307 (1989). Compare Triethyl orthoformate, A13587.

• Reagent for facile esterification of sulfonic and carboxylic acids: Tetrahedron Lett., 34, 7355 (1993).

• For further examples, see: Org. Synth. Coll., 6, 584 (1988); 7, 164 (1990).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

原醋酸三乙酯Orthoacetic acid triethyl esterTriethyl orthoacetateETHYL ORTHOACETATEEthyl orthoacetate1,1,1-triethoxyethane1,1,1-Triethoxyethane原乙酸三乙酯1,1,1-三乙氧基乙烷

IUPAC name

1,1,1-triethoxyethane

IUPAC Traditional name

ethane, 1,1,1-triethoxy- triethyl orthoacetate

Registration numbers

EC Number

201-112-4

CAS Number

78-39-7

PubChem CID

66221

PubChem SID

1620946572490034124886849

MDL Number

MFCD00009223

Beilstein Number

506201

Molecule Details

Sigma Aldrich

T60402

Packaging
100, 500 mL in glass bottle
2 L in glass bottle

References

PubChem Literature

From Data Sources

• Under mild acid catalysis, reacts with ethynyl alcohols to give allenic esters, which can be conjugated over alumina. For examples, see: Org. Synth. Coll., 8, 251 (1993):

• Reagent for facile esterification of sulfonic and carboxylic acids: Tetrahedron Lett., 34, 7355 (1993).

• For further examples, see: Org. Synth. Coll., 6, 584 (1988); 7, 164 (1990).

Bioactivity

PubChem BioAssay

Properties

Safety Information

Download link

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

Molecule

ID:109101