AG00068U

102-37-4 | 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester

AG00068U

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CAS Number	102-37-4
Catalog Number	AG00068U(AGN-PC-00TTZE)
Chemical Name	2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester
IUPAC Name	ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChI	InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
InChI Key	WDKYDMULARNCIS-GQCTYLIASA-N
MDL Number	MFCD00045754
Molecular Formula	C11H12O4
Molecular Weight	208.2106
NSC Number	619661
SMILES	O=C(OCC)/C=C/C1=CC=C(O)C(O)=C1
UNII	76GBB1JU5Y
Synonyms	caffeic acid ethyl ester, ethyl caffeate, ethyl trans-caffeate, Ethyl caffeate, Ethyl 3-(3,4-dihydroxyphenyl)acrylate, 102-37-4, Ethyl 3,4-dihydroxycinnamate, 66648-50-8, Caffeic acid ethyl ester, ethyl trans-caffeate, UNII-76GBB1JU5Y, (E)-ethyl 3-(3,4-dihydroxyphenyl)acrylate, 3,4-Dihydroxycinnamic acid ethyl ester, 76GBB1JU5Y, CHEMBL17347, CHEBI:69656, WDKYDMULARNCIS-GQCTYLIASA-N, ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, MFCD00045754, Ethyl (2e)-3-(3,4-Dihydroxyphenyl)prop-2-Enoate, (E)-Ethyl Dihydroxycinnamate, Ethylcaffeate, 4gqq, AK-88790, (E)-ethyl caffeate, AC1NSVA0, 3-(3,4-Dihydroxy-phenyl)-acrylic acid ethyl ester, SCHEMBL782032, AC1Q647O, CHEBI:132714, (E)-ethyl 3,4-dihydroxycinnamate, ZINC1614326, BDBM50029196, NSC619661, AKOS005167063, AKOS025310508, NSC-619661, AJ-28264, AS-18100, CJ-05774, CJ-26057, Ethyl 3,4-dihydroxycinnamate, AldrichCPR, AB0022043, AX8129282, Ethyl 1-(3',4'-Dihydroxyphenyl)Propenate, TC-133589, ST24030538, W2117, Z3811, ethyl (2E)-3-(3,4-dihydroxyphenyl)acrylate, Ethyl 1-(3'',4''-dihydroxyphenyl)propenate, M-7861, 102E374, I01-7548, (E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid ethyl ester, 3, ethyl ester, C11H12O4, AR-1I9661, ACN-056706, C11-H12-O4, CID5317238, C032773, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester, 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, ethyl ester, (2E)- (9CI), 68137-08-6,

Complexity	237
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	208.074g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	208.213g/mol
Monoisotopic Mass	208.074g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	66.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P280-P305+P351+P338-P310
UN Code

Certificate of Analysis

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