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| CAS Number | 501-16-6 |
| Catalog Number | AG00D7YR(AGN-PC-0WAKIG) |
| Chemical Name | trans-Caffeic acid |
| EC Number | 206-361-2 |
| IUPAC Name | (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid |
| InChI | InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ |
| InChI Key | QAIPRVGONGVQAS-DUXPYHPUSA-N |
| MDL Number | MFCD00004392 |
| Molecular Formula | C9H8O4 |
| Molecular Weight | 180.1574 |
| SMILES | O=C(O)/C=C/C1=CC=C(O)C(O)=C1 |
| UNII | U2S3A33KVM |
| Synonyms | 3,4-dihydroxycinnamic acid,
caffeic acid,
caffeic acid, (E)-isomer,
caffeic acid, (Z)-isomer,
caffeic acid, monosodium salt,
sodium caffeate,
caffeic acid,
3,4-Dihydroxycinnamic acid,
331-39-5,
3-(3,4-dihydroxyphenyl)acrylic acid,
501-16-6,
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid,
3,4-Dihydroxybenzeneacrylic acid,
trans-caffeic acid,
trans-Caffeate,
(E)-3-(3,4-dihydroxyphenyl)acrylic acid,
3,4-Dihydroxy-trans-cinnamate,
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-,
3-(3,4-Dihydroxyphenyl)propenoic acid,
Cinnamic acid, 3,4-dihydroxy-,
UNII-U2S3A33KVM,
3-(3,4-Dihydroxyphenyl)-2-propenoic acid,
4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene,
4-(2-Carboxyethenyl)-1,2-dihydroxybenzene,
NSC 57197,
CCRIS 847,
(E)-3,4-dihydroxycinnamic acid,
HSDB 7088,
3-(3,4-Dihydroxy phenyl)-2-propenoic acid,
EINECS 206-361-2,
MFCD00004392,
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid,
CHEMBL145,
U2S3A33KVM,
MLS000069738,
CHEBI:16433,
3,4-Dihydroxycinnamic acid, predominantly trans,
QAIPRVGONGVQAS-DUXPYHPUSA-N,
NSC57197,
3-(3,4-dihydroxyphenyl)prop-2-enoic acid,
SMR000058214,
(2E)-3-(3,4-dihydroxyphenyl)acrylic acid,
Caffeicacid,
71693-97-5,
SR-01000000203,
Caffeic acid dehydrogenation homopolymer,
CHEBI:36281,
3,4-Dihydroxycinnamic acid, 99+%, predominantly trans isomer,
caffeic-acid,
Caffeic acid, 1,
Caffeic acid polymer,
Caffeic Acid,(S),
PubChem8262,
Caffeic acid, trans-,
CAFFEIC ACID natural,
AI3-63211,
AC1LENC9,
Opera_ID_1700,
Cinnamic acid,4-dihydroxy-,
SCHEMBL23358,
3,4-Dihydroxy-cinnamic acid,
MLS001076493,
MLS002207132,
MLS002222302,
MLS006011849,
BIDD:ER0456,
SPECTRUM1503987,
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (E)-,
3,4-Dihydroxycinnamate, XVII,
AC1Q71G3,
ARONIS023304,
BDBM4375,
cid_689043,
GTPL5155,
3-(3,4-Dihydroxyphenyl)-2-propenoic acid, homopolymer,
ZINC58172,
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, homopolymer,
HMS2235G09,
HMS3260J17,
HMS3649O17,
ACN-S002765,
BCP28271,
HY-N0172,
Tox21_500208,
BBL012113,
CCG-38895,
NSC-57197,
NSC623438,
s2277,
SBB006475,
STK397812,
Caffeic acid, >=98.0% (HPLC),
2-Propenoic acid,4-dihydroxyphenyl)-,
AKOS000144463,
AC-8006,
ACN-035473,
AN-8427,
CS-8205,
DB01880,
LP00208,
LS-1204,
NSC-623438,
RP17448,
RTR-013891,
SDCCGMLS-0002982.P003,
NCGC00017364-04,
NCGC00017364-05,
NCGC00017364-06,
NCGC00017364-07,
NCGC00017364-08,
NCGC00017364-09,
NCGC00017364-10,
NCGC00017364-11,
NCGC00017364-12,
NCGC00017364-13,
NCGC00022654-03,
NCGC00022654-04,
NCGC00022654-05,
NCGC00022654-06,
NCGC00022654-07,
NCGC00022654-08,
NCGC00022654-09,
NCGC00260893-01,
4CN-0995,
AJ-09823,
AS-10895,
BP-30112,
SC-03536,
SMR004703501,
ST057529,
Caffeic acid, purum, >=95.0% (HPLC),
AB0008394,
AB1002167,
ST2404720,
TC-119661,
TR-013891,
AB00490047,
EU-0100208,
FT-0082321,
N1735,
SW197202-3,
C 0625,
C01197,
C01481,
M-2623,
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid,
(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid,
3-(3,4-Dihydroxyphenyl)-2-propenoic acid polymer,
331C395,
I04-0025,
SR-01000000203-2,
SR-01000000203-6,
SR-01000000203-7,
SR-01000000203-8,
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)- (9CI),
2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)-,
BRD-K09900591-001-06-9,
SR-01000000203-13,
F3096-1708,
8B3E4DA7-F3B0-4972-A315-2E387071737F,
trans-Caffeic acid, certified reference material, TraceCERT(R),
Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC),
Caffeic acid, United States Pharmacopeia (USP) Reference Standard,
Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC), powder, light beige,
331-89-5,
InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2,
Cichoric Acid,
Caffeate,
sodium caffeate,
Caffeyl alcohol,
Caffeoyl alcohol,
cis-Caffeic acid,
caffeic acid, (E)-isomer,
caffeic acid, (Z)-isomer,
D00HIB,
D0V9EN,
C9H8O4,
caffeic acid, monosodium salt,
3,4-Dihydroxycinnamyl alcohol,
(C9-H8-O4)x-,
C9-H8-O4,
c0002,
CID689043,
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate,
A10171,
C-1500,
C040048,
Caffeic acid, 99%, predominantly trans - 25g 25g,
3598-26-3,
DHC,
KOP,
|
| Complexity | 212 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 180.042g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 180.159g/mol |
| Monoisotopic Mass | 180.042g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 77.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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