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1,4-diacetoxybutane

CAT: 1266-JH397388Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH397388Size:1 Each
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CAS Number
628-67-1
Stability
Flammable. Incompatible with strong oxidizing agents.
Molecular Formula
C8H14O4
Molecular Weight
174.19
Product Name Synonym
1,4-BUTYLENE DIACETATE
Physical Properties
UN1993
Safety Statements
24/25
Density
1.048 g/cm3
Flash Point
230oC
Melting Point
41988oC

Chemical Information

Butylene glycol diacetate

1,4-diacetoxybutane is an acetate ester obtained by the formal condensation of the two hydroxy groups of butane-1,4-diol with two molecules of acetic acid. It has a role as a metabolite. It is functionally related to a butane-1,4-diol.

CAS Number628-67-1
PubChem CID69410
IUPAC Name4-acetyloxybutyl acetate
Molecular FormulaC8H14O4
Molecular Weight174.19
XLogP0.7
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count12
Formal Charge0
Complexity135
SMILES
CC(=O)OCCCCOC(=O)C
InChI
InChI=1S/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3
InChIKey
XUKSWKGOQKREON-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butylene glycol diacetate
CAS: 628-67-1
CID: 69410
Formula: C8H14O4
MW: 174.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.19
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass174.08920892
Monoisotopic Mass174.08920892
Topological Polar Surface Area52.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity135
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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