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621-63-6 molecular structure
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2,2-diethoxyethan-1-ol

ChemBase ID: 77954
Molecular Formular: C6H14O3
Molecular Mass: 134.17356
Monoisotopic Mass: 134.09429431
SMILES and InChIs

SMILES:
O(C(OCC)CO)CC
Canonical SMILES:
OCC(OCC)OCC
InChI:
InChI=1S/C6H14O3/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3
InChIKey:
IKKUKDZKIIIKJK-UHFFFAOYSA-N

Cite this record

CBID:77954 http://www.chembase.cn/molecule-77954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-diethoxyethan-1-ol
IUPAC Traditional name
ethanol, 2,2-diethoxy-
Synonyms
2,2-Diethoxyethanol
Hydroxyacetaldehyde diethyl acetal
Glycolaldehyde diethyl acetal, stab. with ca 0.1% sodium carbonate
2,2-Diethoxyethan-1-ol
2-Hydroxyacetaldehyde diethyl acetal 98%
2,2-Diethoxyethanol
羟基乙醛二乙基缩醛, 大约 0.1% s碳酸钠作为稳定剂
CAS Number
621-63-6
EC Number
210-697-5
MDL Number
MFCD00051486
Beilstein Number
773727
PubChem SID
162042795
PubChem CID
12129

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.857616  H Acceptors
H Donor LogD (pH = 5.5) 0.4269659 
LogD (pH = 7.4) 0.42696574  Log P 0.4269659 
Molar Refractivity 34.5831 cm3 Polarizability 13.820546 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
166-167°C expand Show data source
166-167°C expand Show data source
Flash Point
62°C expand Show data source
62°C(143°F) expand Show data source
Refractive Index
1.4160 expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR16597 external link
Stabilised with ca 0.1% Sodium carbonate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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