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1,4-Butanediol

CAT: 0203-05922-35Size: 500 gDry Ice: NoHazardous: No
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CAT#:0203-05922-35Size:500 g
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CAS Number
110-63-4
Purity
≧ 97.0% (GC)
Storage Conditions
Room Temperature
Grade
EP (Extra Pure Reagent)

Chemical Information

1,4-Butanediol

Butane-1,4-diol is a butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16C) with a high boiling point (230C), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). It has a role as a protic solvent, a prodrug and a neurotoxin. It is a glycol and a butanediol.

CAS Number110-63-4
PubChem CID8064
IUPAC Namebutane-1,4-diol
Molecular FormulaC4H10O2
Molecular Weight90.12
XLogP-0.8
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count6
Formal Charge0
Complexity17
SMILES
C(CCO)CO
InChI
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKey
WERYXYBDKMZEQL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Butanediol
CAS: 110-63-4
CID: 8064
Formula: C4H10O2
MW: 90.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight90.12
XLogP3-0.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass90.068079557
Monoisotopic Mass90.068079557
Topological Polar Surface Area40.5 Ų
Heavy Atom Count6
Formal Charge0
Complexity17.5
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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