Cas no 6001-76-9 (chlorogenic acid hemihydrate)
chlorogenic acid hemihydrate structure
Product Name:chlorogenic acid hemihydrate
CAS No:6001-76-9
MF:C32H38O19
MW:726.63273191452
CID:46321
PubChem ID:71306904
Update Time:2025-04-18
chlorogenic acid hemihydrate Chemical and Physical Properties
Names and Identifiers
-
- chlorogenic acid hemihydrate
- (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid,hydrate
- 3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid hemihydrate
- Chlorogenic acid hemihydrate, >=98.0% (T)
- DTXSID80745381
- (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;hydrate
- (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid--water (2/1)
- CHLOROGENICACIDHEMIHYDRATE
- 6001-76-9
- KMUJVRDSAIKKTF-MTDLMOCGSA-N
-
- MDL： MFCD02179353
- Inchi： 1S/2C16H18O9.H2O/c2*17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21;/h2*1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23);1H2/b2*4-2+;/t2*11-,12-,14-,16+;/m11./s1
- InChI Key： KMUJVRDSAIKKTF-MTDLMOCGSA-N
- SMILES： O(C(/C=C/C1C=CC(=C(C=1)O)O)=O)[C@H]1[C@@H]([C@@H](C[C@@](C(=O)O)(C1)O)O)O.O(C(/C=C/C1C=CC(=C(C=1)O)O)=O)[C@H]1[C@@H]([C@@H](C[C@@](C(=O)O)(C1)O)O)O.O
Computed Properties
- Exact Mass: 726.20100
- Monoisotopic Mass: 726.20072898g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 13
- Hydrogen Bond Acceptor Count: 19
- Heavy Atom Count: 51
- Rotatable Bond Count: 10
- Complexity: 534
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 136
- XLogP3: nothing
- Topological Polar Surface Area: 331?2
Experimental Properties
- Color/Form: Not determined
- Melting Point: 206-210 oC
- PSA: 338.73000
- LogP: -1.35610
- Merck: 14,2142
- Specific Rotation: -40.5±1 o(c=2.8%, ethanol)
- Solubility: Not determined
chlorogenic acid hemihydrate Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| A2B Chem LLC | AB71946-250mg |
Chlorogenic acid hemihydrate |
6001-76-9 | ≥99% | 250mg |
$81.00 | 2024-04-19 | |
| A2B Chem LLC | AB71946-1g |
Chlorogenic acid hemihydrate |
6001-76-9 | ≥99% | 1g |
$131.00 | 2024-04-19 | |
| SHANG HAI HAO HONG Biomedical Technology Co., Ltd. | 1738933-1g |
(1s,3r,4R,5r)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid hemihydrate |
6001-76-9 | 98% | 1g |
￥1107.00 | 2024-05-07 | |
| SHANG HAI HAO HONG Biomedical Technology Co., Ltd. | 1738933-5g |
(1s,3r,4R,5r)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid hemihydrate |
6001-76-9 | 98% | 5g |
￥3326.00 | 2024-05-07 | |
| SHENG KE LU SI SHENG WU JI SHU | sc-234332-250mg |
Chlorogenic acid hemihydrate, |
6001-76-9 | ≥97% | 250mg |
￥376.00 | 2023-09-05 | |
| SHENG KE LU SI SHENG WU JI SHU | sc-234332-250 mg |
Chlorogenic acid hemihydrate, |
6001-76-9 | ≥97% | 250MG |
￥376.00 | 2023-07-10 |
chlorogenic acid hemihydrate Related Literature
-
Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
-
Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
-
Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
-
Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
-
Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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