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Caffeic Acid 1,1-Dimethylallyl Ester

CAT: 0572-TRC-C080035-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C080035-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
118971-61-2
Hazard Statement
No Data Available
Smiles
CC(=CCOC(=O)\C=C\c1ccc(O)c(O)c1)C
Molecular Formula
C14 H16 O4
Molecular Weight
248.274
InChI
InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
Additionnal Information
IUPAC name: 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Shipping Conditions
Room Temperature

Chemical Information

Prenyl Caffeate

Prenyl caffeate is a hydroxycinnamic acid.

CAS Number118971-61-2
PubChem CID5281790
IUPAC Name3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC14H16O4
Molecular Weight248.27
XLogP3
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count18
Formal Charge0
Complexity329
SMILES
CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C
InChI
InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
InChIKey
TTYOHMFLCXENHR-GQCTYLIASA-N
Chemical Structure
2D Structure
2D structure of Prenyl Caffeate
CAS: 118971-61-2
CID: 5281790
Formula: C14H16O4
MW: 248.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight248.27
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass248.10485899
Monoisotopic Mass248.10485899
Topological Polar Surface Area66.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity329
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-227562Caffeic acid 1,1-dimethylallyl ester
443759-01Caffeic Acid 1,1-Dimethylallyl Ester discontinued
B1644-5.1Caffeic Acid Phenethyl Ester
Q-2305.0001Caffeic acid-phenethyl ester
005499Caffeic Acid Methyl Ester
ALX-270-244-M050Caffeic acid phenylethyl ester

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