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Butyl chlorogenate

CAT: 0013-GTR19208834-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208834-01Size:1 mg
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Description
Butylchlorogenate is a natural small molecule compound extracted from the plants Lonicera japonica and Urceola rosea. It is utilized in research for its potential biological activities, with studies investigating its effects in both in vitro assays and in vivo models.
CAS Number
132741-56-1
Field of Research
Protein Biochemistry
Purity
98.00% (May vary between batches)
Solubility
DMSO:4.11 mg/mL (10.01 mM)
Smiles
C (OCCCC) (=O) [C@@]1 (O) C[C@@H] (OC (/C=C/C2=CC (O) =C (O) C=C2) =O) [C@H] (O) [C@H] (O) C1
Molecular Formula
C20H26O9
Molecular Weight
410.42
Storage Conditions
Store at low temperature | Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

Chlorogenic acid butyl ester

Butyl chlorogenate has been reported in Urceola rosea, Isertia haenkeana, and other organisms with data available.

CAS Number132741-56-1
PubChem CID12135130
IUPAC Namebutyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Molecular FormulaC20H26O9
Molecular Weight410.4
XLogP1.2
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity593
SMILES
CCCCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
InChI
InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5+/t15-,16-,18-,20+/m1/s1
InChIKey
VNLREARKISTOAD-SNQQTVKYSA-N
Chemical Structure
2D Structure
2D structure of Chlorogenic acid butyl ester
CAS: 132741-56-1
CID: 12135130
Formula: C20H26O9
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass410.15768240
Monoisotopic Mass410.15768240
Topological Polar Surface Area154 Ų
Heavy Atom Count29
Formal Charge0
Complexity593
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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