Butanoic acid,2,3-d...

Butanoic acid,2,3-dihydroxypropyl ester(CAS No. 557-25-5)

Butanoic acid,2,3-dihydroxypropyl ester(CAS No. 557-25-5)

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Butanoic acid,2,3-dihydroxypropyl ester 557-25-5 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
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Details:

Identification and Related Records
【Name】
Butanoic acid,2,3-dihydroxypropyl ester
【CAS Registry number】
557-25-5
【Synonyms】
Butyrin,1-mono- (7CI,8CI)
1-Monobutyrin
2,3-Dihydroxypropyl butyrate
Glycerol a-monobutyrate
Glycerol-a-mono-n-butyrate
Glyceryl3-monobutyrate
NSC 8451
a-Monobutyrin
【EINECS(EC#)】
209-165-5
【Molecular Formula】
C7H14 O4 (Products with the same molecular formula)
【Molecular Weight】
162.18
【Inchi】
InChI=1/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3/t6-/m1/s1
【Canonical SMILES】
CCCC(=O)OCC(CO)O
【MOL File】
557-25-5.mol
Chemical and Physical Properties
【Density】
1.134g/cm3
【Boiling Point】
280.5°Cat760mmHg
【Refractive Index】
1.445-1.453
【Flash Point】
111.3°C
【Computed Properties】
Molecular Weight:162.18366 [g/mol]
Molecular Formula:C7H14O4
XLogP3:-0.2
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:6
Exact Mass:162.089209
MonoIsotopic Mass:162.089209
Topological Polar Surface Area:66.8
Heavy Atom Count:11
Formal Charge:0
Complexity:113
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Hydrophobe Count:1
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:123

 

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