Encyclopedia / Pharmaceutical Intermediates

ACETALDEHYDE DI-N-HEXYL ACETAL

CAS：5405-58-3
MW:230.3868
MF：C14H30O2

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Names and ldentifier
Properties
Use and Manufacturing
Msds
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: ACETALDEHYDE DI-N-HEXYL ACETAL

1.2 Synonyms: 1-(1-Hexoxyethoxy)hexane; 1,1′-[Ethylidenebis(oxy)]bis[hexane]; 1,1-Bis(hexyloxy)ethane; 1,1-di-n-hexyloxyethane; Acetaldehyde de-n-hexyl acetal; ACETALDEHYDE DIHEXYLACETAL; ACETALDEHYDE DI-N-HEXYL ACETAL; Acetaldehyde, dihexyl acetal; Dihexylacetal; ethylidenebis(oxy)dihexane; Hexane, 1,1′-[ethylidenebis(oxy)]bis-; Hexane, 1,1-ethylidenebis(oxy)bis-; NSC 5187;

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1.3 CAS No.: 5405-58-3

1.4 CID: 21503

1.5 EINECS: 226-458-3

1.6 Molecular Formula: C14H30O2

1.7 Inchi: InChI=1S/C14H30O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h14H,4-13H2,1-3H3

1.8 InChkey: VSFOOCQEJQKBSO-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCOC(C)OCCCCCC

1.10 Isomers Smiles: CCCCCCOC(C)OCCCCCC

2. Properties

2.1 Storage: Ambient temperatures.

2.2 Water Solubility: 1.25 mg/L @ 25 °C (est)

3. Use and Manufacturing

3.1 Description: 1,1-Dihexyloxyethane is an acetal.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

5405-58-3Total: 4 Synthesis Route

111-27-3 228 Suppliers

5405-58-3 11 Suppliers

32657-43-5

5405-58-3 11 Suppliers

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6. Precursor and Product

precursor:

75-07-0

109-92-2

32657-43-5

111-27-3

product:

544-10-5

75-07-0

112-40-3

66-25-1

110-54-3

142-92-7

109-66-0

79552-29-7

5756-43-4

7. Computed Properties

Molecular Weight：230.3868g/mol
Molecular Formula：C₁₄H₃₀O₂
Compound Is Canonicalized：True
Exact Mass：5.1
XLogP3-AA：230.224580195
Monoisotopic Mass：230.224580195
Complexity：112
Rotatable Bond Count：12
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：18.5
Heavy Atom Count：：16
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAiAAAEAAAEAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==