2,2-Diethoxyethanol

HCID 12129CAS 621-63-6

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Basic information

Standard SMILES: CCOC(CO)OCC
InChIKey: IKKUKDZKIIIKJK-UHFFFAOYSA-N
Molecular formula: C6H14O3
Average molar mass: 134.17 g/mol
Monoisotopic mass: 134.0942943

Names & identifiers

Preferred name: 2,2-Diethoxyethanol
IUPAC: 2,2-diethoxyethanol
English name: 2,2-Diethoxyethanol
Molecular formula: C6H14O3
Molecular weight: 134.17

Names & synonyms

2,2-DIETHOXYETHANOL621-63-6Ethanol, 2,2-diethoxy-Glycolaldehyde, diethyl acetal6T6P26VUF6NSC-9255EINECS 210-697-5HYDROXYACETALDEHYDE DIETHYL ACETALDTXSID602111552-Hydroxyacetaldehyde diethylacetal2-hydroxyacetaldehyde diethyl acetalNSC 9255

Show more names

nsc9255,2-Diethoxyethanol2,2-DIETHOXY ALCOHOLGlycolaldehyde diethyl acetal ,90%dNTP Mixture,10 mM Solution,PCR Grade

RefChem:80996DTXCID60133646210-697-5IKKUKDZKIIIKJK-UHFFFAOYSA-NGlycolaldehyde diethyl acetal2,2-diethoxyethan-1-ol2,2-diethoxy-ethanolMFCD00051486

Database identifiers

CAS: 621-63-6
PubChem CID: 12129
DTXSID: DTXSID60211155
UNII: 6T6P26VUF6
EC Number: 210-697-5
Nikkaji: J95.477B

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 50

Physicochemical properties

Boiling point: 166 · 166-167°C
Density: 0.9 · 0.9000
refractive index: 1.416 · 1.4160
Flash point: 62 °C · 62°C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate, Methanol (Slightly)
form: Oil
pka: 14.83 · 14.83±0.10(Predicted)
color: Clear Colourless
Water Solubility: Miscible with water, chloroform and ethyl acetate.
BRN: 773727 · 773727
InChI: InChI=1S/C6H14O3/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3
InChIKey: IKKUKDZKIIIKJK-UHFFFAOYSA-N
SMILES: C(O)C(OCC)OCC
LogP: 0.656 · 0.656 (est)
CAS DataBase Reference: 621 · 621-63-6(CAS DataBase Reference)
FDA UNII: 6 T6P26VUF6 · 6T6P26VUF6
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
Safety Statements: 23 · 23-24/25
HS Code: 2911000000 · 2911000000

Safety & regulation

Safety data

hs_code: 2911000000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Hazard statements: H227
Precautionary statements: P210e-P280a-P370+P378a-P403+P235-P501a

Chemistry & industry

Applications

Uses2,2-Diethoxyethanol is used in the synthesis of neooxazolomycin, part of the oxazolomycin family of antibiotics. Also used in the synthesis of pyrimidine based inhibitors of phosphodiesterase 7 (PDE7).