Phenethyl ferulate

CAT: 1407-AB3004Size: 20 mgDry Ice: NoHazardous: No

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CAT#:1407-AB3004Size:20 mg

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CAS Number

71835-85-3

Purity

98% (HPLC)

Molecular Formula

C18H18O4

Molecular Weight

298.338

Chemical Information

Phenylethyl 3-methylcaffeate

Phenylethyl 3-methylcaffeate has been reported in Pteronia paniculata, Hansenia forbesii, and other organisms with data available.

CAS Number	71835-85-3
PubChem CID	5284444
IUPAC Name	2-phenylethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular Formula	C18H18O4
Molecular Weight	298.3
XLogP	3.8
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	22
Formal Charge	0
Complexity	360

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=CC=C2)O

InChI

InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+

InChIKey

CZQNYPBIOHVQQN-CSKARUKUSA-N

Chemical Structure

2D Structure

CAS: 71835-85-3

CID: 5284444

Formula: C18H18O4

MW: 298.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	298.3
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	298.12050905
Monoisotopic Mass	298.12050905
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	360
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AB2657	Cycloartenyl ferulate
AB2336	Coniferyl ferulate
AB0963	Ethyl ferulate
AB0160	Phenethyl caffeate
AB2954	2- (2-Phenylethyl) chromone
AB3026	6-Methoxy-2- (2-phenylethyl) chromone
AB1057	6-Hydroxy-2- (2-phenylethyl) chromone
AB3335	6,7-Dihydroxy-2- (2-phenylethyl) -5,6,7,8-tetrahydrochromone
AB3331	(6S,7S,8S) -5,6,7,8-Tetrahydro-6,7,8-trihydroxy-2- (2-phenylethyl) -4H-1-benzopyran-4-one
AB1055	(5S,6S,7S,8R) -8-Chloro-5,6,7-trihydroxy-2-phenylethyl-5,6,7,8-tetrahydro-4H-chromen-4-one