Cas no 5469-43-2 ((2E)-2-benzylbut-2-enedioic acid)
5469-43-2 structure
Product Name:(2E)-2-benzylbut-2-enedioic acid
CAS No:5469-43-2
MF:C11H10O4
MW:206.194703578949
CID:942580
PubChem ID:230422
Update Time:2025-04-19
(2E)-2-benzylbut-2-enedioic acid Chemical and Physical Properties
Names and Identifiers
-
- (2E)-2-benzylbut-2-enedioic acid
- (E)-2-benzylbut-2-enedioic acid
- 2-benzylbut-2-enedioic acid
- (E)-2-BENZYLFUMARIC ACID
- AC1L5JHB
- AG-F-90613
- AG-J-13032
- Benzylfumaric acid
- Benzyl-fumarsaeure
- Benzyl-trans-butendisaeure
- benzyl-trans-butenedioic acid
- CTK1H3905
- CTK7I3675
- Phenylmesaconsaeure
- SureCN162763
- 5469-43-2
- DTXSID10282279
-
- Inchi： 1S/C11H10O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)
- InChI Key： PGHYAIXOPQQRJA-UHFFFAOYSA-N
- SMILES： OC(C(=CC(=O)O)CC1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 206.0579
- Monoisotopic Mass: 206.05790880g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 274
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 1.5
- Topological Polar Surface Area: 74.6?2
Experimental Properties
- PSA: 74.6
(2E)-2-benzylbut-2-enedioic acid Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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3. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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