Cas no 79214-49-6 (4-[(2E)-but-2-enoyl]-3-methoxy-5-methylbenzoic acid)
![4-[(2E)-but-2-enoyl]-3-methoxy-5-methylbenzoic acid structure](https://ossimg.kuujia.com/scimg/79500/79214-49-6x500.png)
79214-49-6 structure
Product Name:4-[(2E)-but-2-enoyl]-3-methoxy-5-methylbenzoic acid
CAS No:79214-49-6
MF:C13H14O4
MW:234.247864246368
CID:1796097
PubChem ID:6440630
Update Time:2025-04-21
4-[(2E)-but-2-enoyl]-3-methoxy-5-methylbenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- Pyrenochaetic acid
- 4-[(2E)-but-2-enoyl]-3-methoxy-5-methylbenzoic acid
- 4-[(E)-but-2-enoyl]-3-methoxy-5-methylbenzoic acid
- Benzoic acid,3-methoxy-5-methyl-4-(1-oxo-2-butenyl)
- pyrenochaetic acid A
- UNII-W0H0AYP1Q1
- Pyrenochaetic acid A_120094
- W0H0AYP1Q1
- CHEBI:218878
- 79214-49-6
- Benzoic acid, 3-methoxy-5-methyl-4-(1-oxo-2-butenyl)-
-
- Inchi： 1S/C13H14O4/c1-4-5-10(14)12-8(2)6-9(13(15)16)7-11(12)17-3/h4-7H,1-3H3,(H,15,16)/b5-4+
- InChI Key： OVZSCDODFBUOPL-SNAWJCMRSA-N
- SMILES： O(C)C1=CC(C(=O)O)=CC(C)=C1C(/C=C/C)=O
Computed Properties
- Exact Mass: 234.08900
- Monoisotopic Mass: 234.089209
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 4
- Complexity: 321
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 63.6
- XLogP3: 2.3
Experimental Properties
- Density: 1.168
- Boiling Point: 434.2°C at 760 mmHg
- Flash Point: 167.2°C
- Refractive Index: 1.552
- PSA: 63.60000
- LogP: 2.46060
4-[(2E)-but-2-enoyl]-3-methoxy-5-methylbenzoic acid Related Literature
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Chandran Rajendran,Govindaswamy Satishkumar,Charlotte Lang,Eric M. Gaigneaux Catal. Sci. Technol., 2020,10, 2583-2592
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
-
José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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